# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1948992'
loop_
_audit_author_name
_audit_author_address
wangchen
;The Cambridge Crystallographic date centre
China
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(Mo4 O13), C52 H90 Cu4 N22, H2 O'
_chemical_formula_sum            'C52 H92 Cu4 Mo16 N22 O53'
_chemical_formula_weight         3662.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3882(17)
_cell_length_b                   15.2712(19)
_cell_length_c                   27.897(4)
_cell_angle_alpha                87.490(3)
_cell_angle_beta                 87.398(3)
_cell_angle_gamma                74.129(2)
_cell_volume                     5068.5(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4533
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33726
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.909
_diffrn_reflns_theta_min         0.731
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11397
_reflns_number_total             21946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.436
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         21814
_refine_ls_number_restraints     3578
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)²+90.9738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N12-H12a = N12-H12b
 0.85 with sigma of 0.02
 N4-H4b
 0.688 with sigma of 0.02
 N17-C41
 1.37 with sigma of 0.02
 C43-C44
 1.43 with sigma of 0.02
 H44-H43a
 2 with sigma of 0.02
 H44-H49b
 1.97 with sigma of 0.02
 H8b-H18b
 1.97 with sigma of 0.02
 H43a-H44
 1.95 with sigma of 0.02
 N16-H16a = N16-H16b
 0.89 with sigma of 0.02
 H16b-H40a
 2 with sigma of 0.02
 H16a-H40a
 1.95 with sigma of 0.02
3. Rigid bond restraints
 N17A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O16A \\sim O16: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
N17A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(O16) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N17A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: Mo13(0.5) Mo9(0.5) Mo6(0.5) Mo10(0.5) Mo5(0.5) O16(0.5) O24(0.5)
 H41(0.5) H41a(0.5) N17(0.5) Mo5A(0.5) O16A(0.5) O24A(0.5) N17A(0.5) Mo6A(0.5)
 Mo(0.5) Mo17(0.5) Mo9A(0.5)
7.a Everything fixed:
 H37, H40a, H40b, O1W, H1Wa, H1Wb
7.b Ternary CH refined with riding coordinates:
 C5(H5), C24(H24), C34(H34), C14(H14), C29(H29), C8(H8), C47(H47), C17(H17),
 C44(H44)
7.c Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C3(H3a,H3b), C19(H19a,H19b), C20(H20a,H20b), C28(H28a,H28b),
 C26(H26a,H26b), C39(H39a,H39b), C18(H18a,H18b), C6(H6a,H6b), C23(H23a,H23b),
 C35(H35a,H35b), C36(H36a,H36b), C7(H7a,H7b), C27(H27a,H27b), C13(H13a,H13b),
 C4(H4c,H4d), C10(H10a,H10b), C50(H50a,H50b), C43(H43a,H43b), C25(H25a,H25b),
 C16(H16c,H16d), C30(H30a,H30b), C9(H9a,H9b), C15(H15a,H15b), C49(H49a,H49b),
 C38(H38a,H38b), C46(H46a,H46b), C48(H48a,H48b), C45(H45a,H45b)
7.d Aromatic/amide H refined with riding coordinates:
 C32(H32), C22(H22), C31(H31), C2(H2), C21(H21), C1(H1), C12(H12), C11(H11),
 C51(H51), C41(H41), C41(H41a), C42(H42), C52(H52)
7.e Fitted pentagon refined as free rotating group:
 C41(N17,N18,C42,N19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo4 Mo 0.91831(10) 0.58668(8) -0.03846(4) 0.0289(3) Uani 1 1 d . U . . .
Mo1 Mo 0.78414(11) 0.48678(9) 0.03688(5) 0.0338(3) Uani 1 1 d . U . . .
Mo12 Mo 0.52459(11) 0.89181(9) 0.22202(5) 0.0338(3) Uani 1 1 d . U . . .
Mo16 Mo 0.46854(11) 1.08057(9) 0.15969(5) 0.0349(3) Uani 1 1 d . U . . .
Mo3 Mo 1.04904(12) 0.39757(9) -0.08632(5) 0.0348(3) Uani 1 1 d . U . . .
Mo13 Mo 0.5662(12) 1.0895(14) 0.2746(7) 0.0248(16) Uani 0.5 1 d . U P A 1
Mo14 Mo 0.30640(11) 1.07612(9) 0.26097(5) 0.0375(3) Uani 1 1 d . U . . .
Mo2 Mo 0.91376(12) 0.29395(9) -0.01133(5) 0.0371(3) Uani 1 1 d . U . . .
Mo11 Mo 0.77827(12) 0.90381(10) 0.23798(5) 0.0419(4) Uani 1 1 d . U . . .
Mo9 Mo 0.3667(8) 0.8830(8) 0.3238(3) 0.0299(16) Uani 0.5 1 d . U P A 1
Mo15 Mo 0.72138(12) 1.09136(10) 0.17286(5) 0.0409(3) Uani 1 1 d . U . . .
Mo6 Mo 1.0939(9) 0.4587(6) 0.5466(3) 0.0277(12) Uani 0.5 1 d . U P B 1
Mo10 Mo 0.6240(3) 0.9040(3) 0.33638(13) 0.0284(10) Uiso 0.5 1 d . U P A 1
Mo5 Mo 0.8319(6) 0.4684(6) 0.5671(2) 0.0330(14) Uani 0.5 1 d . U P B 1
Mo7 Mo 1.10432(15) 0.33040(11) 0.45509(6) 0.0571(5) Uani 1 1 d . U . . .
Mo8 Mo 0.84341(16) 0.34199(12) 0.47505(6) 0.0588(5) Uani 1 1 d . U . . .
Cu2 Cu 0.64673(19) 0.33517(15) 0.20726(7) 0.0495(6) Uani 1 1 d . U . . .
Cu4 Cu 0.3994(2) 0.63346(15) 0.29176(7) 0.0516(6) Uani 1 1 d . U . . .
Cu3 Cu 0.4659(2) 0.52936(15) 0.18152(8) 0.0535(6) Uani 1 1 d . U . . .
Cu1 Cu 0.5906(2) 0.43539(16) 0.31569(9) 0.0640(7) Uani 1 1 d . U . . .
O11 O 0.8333(8) 0.5996(6) 0.0219(3) 0.030(2) Uani 1 1 d . U . . .
O1 O 0.9382(8) 0.4471(6) -0.0184(3) 0.027(2) Uani 1 1 d . U . . .
O34 O 0.4045(8) 0.9922(7) 0.1979(3) 0.035(2) Uani 1 1 d . U . . .
O32 O 0.4273(8) 1.1327(6) 0.2365(4) 0.036(2) Uani 1 1 d . U . . .
O00P O 1.0508(8) 0.5265(6) -0.0778(3) 0.033(2) Uani 1 1 d . U . . .
O2 O 0.8300(9) 0.3581(7) 0.0420(4) 0.038(2) Uani 1 1 d . U . . .
O29 O 0.2682(9) 0.9681(7) 0.2796(4) 0.043(2) Uani 1 1 d . U . . .
O35 O 0.4734(9) 0.9843(7) 0.2884(3) 0.037(2) Uani 1 1 d . U . . .
O43 O 0.6077(8) 0.9977(7) 0.2086(3) 0.034(2) Uani 1 1 d . U . . .
O49 O 0.8179(9) 1.0106(8) 0.2178(4) 0.048(3) Uani 1 1 d . U . . .
O37 O 0.4417(9) 0.8320(7) 0.2532(4) 0.041(2) Uani 1 1 d . U . . .
O40 O 0.6551(9) 0.8475(7) 0.2618(4) 0.042(3) Uani 1 1 d . U . . .
O38 O 0.5133(9) 0.8274(7) 0.3404(4) 0.045(3) Uani 1 1 d . U . . .
O46 O 0.5709(9) 1.1530(7) 0.1570(4) 0.045(3) Uani 1 1 d . U . . .
O8 O 0.9418(10) 0.4183(8) -0.1250(4) 0.051(3) Uani 1 1 d . U . . .
O15 O 1.1766(9) 0.4088(7) 0.4885(4) 0.048(3) Uani 1 1 d . U . . .
O6 O 1.0399(9) 0.2872(7) -0.0559(4) 0.042(2) Uani 1 1 d . U . . .
O44 O 0.6440(9) 1.1469(7) 0.2440(4) 0.044(3) Uani 1 1 d . U . . .
O33 O 0.5136(9) 1.1482(7) 0.3257(4) 0.045(3) Uani 1 1 d . U . . .
N14 N 0.5124(11) 0.4388(9) 0.1331(4) 0.039(3) Uani 1 1 d . U . . .
O5 O 0.8116(9) 0.3170(8) -0.0515(4) 0.051(3) Uani 1 1 d . U . . .
O52 O 0.3500(9) 1.1562(8) 0.1420(4) 0.050(3) Uani 1 1 d . U . . .
O42 O 0.6800(8) 0.9888(7) 0.2992(4) 0.040(2) Uani 1 1 d . U . . .
O018 O 0.9663(9) 0.4222(7) 0.5057(4) 0.046(3) Uani 1 1 d . U . . .
O45 O 0.5152(10) 1.0133(8) 0.1128(4) 0.053(3) Uani 1 1 d . U . . .
O16 O 0.9527(11) 0.5202(9) 0.5790(5) 0.005(3) Uani 0.5 1 d . U P B 1
O30 O 0.2726(9) 1.1339(7) 0.3120(4) 0.047(3) Uani 1 1 d . U . . .
N13 N 0.6043(10) 0.3645(8) 0.1414(4) 0.034(3) Uani 1 1 d . U . . .
O9 O 0.8175(9) 0.6041(7) -0.0790(4) 0.045(3) Uani 1 1 d . U . . .
O7 O 1.1661(10) 0.3580(8) -0.1204(4) 0.053(3) Uani 1 1 d . U . . .
O10 O 0.9468(9) 0.6938(7) -0.0386(4) 0.041(3) Uani 1 1 d . U . . .
O51 O 0.7850(10) 1.1777(8) 0.1644(4) 0.055(3) Uani 1 1 d . U . . .
N15 N 0.5616(11) 0.3671(9) 0.0671(4) 0.038(3) Uani 1 1 d . U . . .
O31 O 0.2020(9) 1.1269(8) 0.2240(4) 0.053(3) Uani 1 1 d . U . . .
O28 O 0.3216(10) 0.9458(8) 0.3742(4) 0.054(3) Uani 1 1 d . U . . .
O50 O 0.7567(10) 1.0266(9) 0.1230(4) 0.056(3) Uani 1 1 d . U . . .
O21 O 0.9706(11) 0.3163(8) 0.4315(4) 0.060(3) Uani 1 1 d . U . . .
O13 O 0.6840(9) 0.5045(8) -0.0054(4) 0.048(3) Uani 1 1 d . U . . .
O36 O 0.5655(10) 0.9683(8) 0.3840(4) 0.054(3) Uani 1 1 d . U . . .
O47 O 0.8831(10) 0.8535(8) 0.2754(4) 0.059(3) Uani 1 1 d . U . . .
O19 O 1.1782(10) 0.5194(8) 0.5647(4) 0.053(3) Uani 1 1 d . U . . .
N5 N 0.5356(12) 0.5237(10) 0.3636(5) 0.053(3) Uani 1 1 d . U . . .
O17 O 0.7529(10) 0.4282(9) 0.5189(4) 0.059(3) Uani 1 1 d . U . . .
O12 O 0.7127(10) 0.5134(8) 0.0894(4) 0.054(3) Uani 1 1 d . U . . .
N9 N 0.7551(11) 0.3063(9) 0.2569(4) 0.043(3) Uani 1 1 d . U . . .
O41 O 0.5721(10) 0.8322(8) 0.1724(4) 0.054(3) Uani 1 1 d . U . . .
O48 O 0.8102(10) 0.8432(8) 0.1869(4) 0.052(3) Uani 1 1 d . U . . .
O39 O 0.7352(10) 0.8251(8) 0.3572(4) 0.057(3) Uani 1 1 d . U . . .
O27 O 0.2965(11) 0.8007(9) 0.3320(4) 0.062(3) Uani 1 1 d . U . . .
N2 N 0.3035(11) 0.6654(9) 0.2388(5) 0.044(3) Uani 1 1 d . U . . .
N3 N 0.1731(11) 0.7340(9) 0.1874(5) 0.047(3) Uani 1 1 d . U . . .
N6 N 0.4420(12) 0.5980(10) 0.3569(5) 0.049(3) Uani 1 1 d . U . . .
N1 N 0.3247(11) 0.6197(9) 0.1964(5) 0.044(3) Uani 1 1 d . U . . .
O25 O 1.1241(10) 0.3615(8) 0.5832(4) 0.058(3) Uani 1 1 d . U . . .
O4 O 0.9321(11) 0.1846(7) 0.0068(4) 0.056(3) Uani 1 1 d . U . . .
N11 N 0.8866(12) 0.2399(10) 0.3057(5) 0.050(3) Uani 1 1 d . U . . .
O26 O 0.8725(11) 0.3745(9) 0.6024(5) 0.063(3) Uani 1 1 d . U . . .
O24 O 0.876(2) 0.2454(15) 0.5133(8) 0.037(5) Uani 0.5 1 d . U P C 1
O18 O 0.7226(11) 0.5361(9) 0.5973(5) 0.068(3) Uani 1 1 d . U . . .
O22 O 1.1954(13) 0.2969(10) 0.4080(5) 0.081(4) Uani 1 1 d . U . . .
O20 O 0.7442(14) 0.3225(11) 0.4398(5) 0.087(5) Uani 1 1 d . U . . .
N10 N 0.7324(12) 0.3500(10) 0.3001(5) 0.048(3) Uani 1 1 d . U . . .
O23 O 1.1344(12) 0.2426(9) 0.4959(5) 0.074(4) Uani 1 1 d . U . . .
N4 N 0.1039(17) 1.1968(14) 0.1276(8) 0.072(5) Uani 1 1 d D U . . .
H4A H 0.096(18) 1.236(14) 0.104(8) 0.087 Uiso 1 1 d R . . . .
H4B H 0.161(5) 1.179(16) 0.131(9) 0.087 Uiso 1 1 d DR . . . .
N7 N 0.4934(14) 0.5933(11) 0.4300(6) 0.062(4) Uani 1 1 d . U . . .
C32 C 0.6310(13) 0.3253(11) 0.1007(5) 0.039(3) Uani 1 1 d . U . . .
H32 H 0.691156 0.274223 0.095792 0.046 Uiso 1 1 calc R . . . .
C22 C 0.8482(14) 0.2411(11) 0.2613(6) 0.044(3) Uani 1 1 d . U . . .
H22 H 0.882735 0.201440 0.237294 0.053 Uiso 1 1 calc R . . . .
C31 C 0.4890(14) 0.4377(11) 0.0881(6) 0.043(3) Uani 1 1 d . U . . .
H31 H 0.430602 0.479595 0.072929 0.052 Uiso 1 1 calc R . . . .
C33 C 0.5649(15) 0.3420(11) 0.0157(6) 0.046(4) Uani 1 1 d . U . . .
H33A H 0.638889 0.338199 0.001516 0.055 Uiso 1 1 calc R . . . .
H33B H 0.510912 0.389278 -0.001790 0.055 Uiso 1 1 calc R . . . .
N16 N 0.2749(15) 0.1397(12) -0.0934(6) 0.066(4) Uani 1 1 d D U . . .
H16A H 0.302(16) 0.181(6) -0.109(4) 0.079 Uiso 1 1 d DR . . . .
H16B H 0.228(13) 0.174(7) -0.114(2) 0.079 Uiso 1 1 d DR . . . .
N12 N 0.9509(18) -0.2051(13) 0.4019(7) 0.077(5) Uani 1 1 d D U . . .
H12A H 0.929(18) -0.208(15) 0.374(3) 0.092 Uiso 1 1 d DR . . . .
H12B H 0.932(19) -0.197(15) 0.431(2) 0.092 Uiso 1 1 d DR . . . .
C5 C 0.1188(16) 0.8641(13) 0.1297(7) 0.061(4) Uani 1 1 d . U . . .
H5 H 0.166061 0.827950 0.104576 0.074 Uiso 1 1 calc R . . . .
C2 C 0.2480(14) 0.6606(11) 0.1670(6) 0.046(4) Uani 1 1 d . U . . .
H2 H 0.243991 0.642567 0.135879 0.055 Uiso 1 1 calc R . . . .
N22 N 1.4706(16) 0.3964(13) 0.2818(8) 0.084(5) Uani 1 1 d . U . . .
C21 C 0.8159(15) 0.3092(13) 0.3279(6) 0.054(4) Uani 1 1 d . U . . .
H21 H 0.824306 0.326610 0.358700 0.065 Uiso 1 1 calc R . . . .
N8 N 0.637(2) 0.8873(17) 0.5952(7) 0.084(6) Uani 1 1 d . U . . .
H8A H 0.70(2) 0.882(17) 0.600(9) 0.101 Uiso 1 1 d R . . . .
H8B H 0.598(15) 0.868(17) 0.605(10) 0.101 Uiso 1 1 d DR . . . .
C24 C 0.9542(18) 0.1203(14) 0.3691(8) 0.068(4) Uani 1 1 d . U . . .
H24 H 0.916363 0.163195 0.393598 0.081 Uiso 1 1 calc R . . . .
C1 C 0.2145(15) 0.7308(12) 0.2316(6) 0.054(4) Uani 1 1 d . U . . .
H1 H 0.181334 0.772440 0.254915 0.065 Uiso 1 1 calc R . . . .
N21 N 1.4817(15) 0.3689(13) 0.2423(7) 0.076(4) Uani 1 1 d . U . . .
C12 C 0.4181(17) 0.6385(13) 0.3978(7) 0.059(4) Uani 1 1 d . U . . .
H12 H 0.359025 0.689890 0.403839 0.071 Uiso 1 1 calc R . . . .
C34 C 0.5383(17) 0.2519(14) 0.0108(7) 0.062(4) Uani 1 1 d . U . . .
H34 H 0.596022 0.202705 0.025930 0.075 Uiso 1 1 calc R . . . .
C3 C 0.0799(16) 0.7987(13) 0.1656(7) 0.063(4) Uani 1 1 d . U . . .
H3A H 0.031754 0.833644 0.190441 0.075 Uiso 1 1 calc R . . . .
H3B H 0.036110 0.766306 0.149061 0.075 Uiso 1 1 calc R . . . .
C11 C 0.5645(17) 0.5259(13) 0.4070(7) 0.060(4) Uani 1 1 d . U . . .
H11 H 0.626850 0.485552 0.420557 0.071 Uiso 1 1 calc R . . . .
C19 C 0.489(2) 0.7165(15) 0.5459(8) 0.080(5) Uani 1 1 d . U . . .
H19A H 0.442362 0.683579 0.563678 0.096 Uiso 1 1 calc R . . . .
H19B H 0.566340 0.688955 0.553930 0.096 Uiso 1 1 calc R . . . .
C20 C 0.618(2) 0.8769(17) 0.5430(8) 0.087(6) Uani 1 1 d . U . . .
H20A H 0.671535 0.821924 0.531963 0.104 Uiso 1 1 calc R . . . .
H20B H 0.633237 0.927956 0.524686 0.104 Uiso 1 1 calc R . . . .
N20 N 1.3130(18) 0.3599(14) 0.2696(8) 0.092(5) Uani 1 1 d . U . . .
C14 C 0.476(2) 0.7100(16) 0.4912(8) 0.078(5) Uani 1 1 d . U . . .
H14 H 0.398647 0.742075 0.482567 0.093 Uiso 1 1 calc R . . . .
C28 C 0.855(2) 0.0097(16) 0.4034(9) 0.086(5) Uani 1 1 d . U . . .
H28A H 0.816698 0.051684 0.427731 0.103 Uiso 1 1 calc R . . . .
H28B H 0.805639 -0.026605 0.395452 0.103 Uiso 1 1 calc R . . . .
C26 C 1.0601(19) 0.0626(16) 0.3895(8) 0.082(5) Uani 1 1 d . U . . .
H26A H 1.106504 0.100723 0.398451 0.098 Uiso 1 1 calc R . . . .
H26B H 1.101680 0.020783 0.365702 0.098 Uiso 1 1 calc R . . . .
C39 C 0.539(2) 0.2369(16) -0.0445(8) 0.082(5) Uani 1 1 d . U . . .
H39A H 0.492506 0.291024 -0.060388 0.099 Uiso 1 1 calc R . . . .
H39B H 0.614680 0.225472 -0.057990 0.099 Uiso 1 1 calc R . . . .
C18 C 0.455(2) 0.8116(17) 0.5592(9) 0.093(6) Uani 1 1 d . U . . .
H18A H 0.374366 0.833329 0.558029 0.112 Uiso 1 1 calc R . . . .
H18B H 0.474944 0.813945 0.592345 0.112 Uiso 1 1 calc DR . . . .
C6 C 0.0147(17) 0.9254(15) 0.1068(8) 0.071(5) Uani 1 1 d . U . . .
H6A H -0.026264 0.888094 0.092357 0.086 Uiso 1 1 calc R . . . .
H6B H -0.033832 0.960761 0.131336 0.086 Uiso 1 1 calc R . . . .
C23 C 0.9897(17) 0.1769(14) 0.3264(7) 0.068(5) Uani 1 1 d . U . . .
H23A H 1.037846 0.211656 0.337622 0.081 Uiso 1 1 calc R . . . .
H23B H 1.031176 0.136403 0.302027 0.081 Uiso 1 1 calc R . . . .
C35 C 0.4200(19) 0.2567(15) 0.0353(8) 0.074(5) Uani 1 1 d . U . . .
H35A H 0.423095 0.261631 0.069695 0.088 Uiso 1 1 calc R . . . .
H35B H 0.364539 0.309981 0.023063 0.088 Uiso 1 1 calc R . . . .
C51 C 1.3918(19) 0.3409(15) 0.2313(8) 0.074(5) Uani 1 1 d . U . . .
H51 H 1.383691 0.313497 0.203063 0.089 Uiso 1 1 calc R . . . .
C29 C 0.958(2) -0.0512(17) 0.4234(9) 0.086(5) Uani 1 1 d . U . . .
H29 H 0.935743 -0.073324 0.454740 0.103 Uiso 1 1 calc R . . . .
C8 C 0.117(2) 1.0467(17) 0.0873(9) 0.086(5) Uani 1 1 d . U . . .
H8 H 0.147690 1.074059 0.059178 0.103 Uiso 1 1 calc R . . . .
C36 C 0.388(2) 0.1745(16) 0.0249(8) 0.083(5) Uani 1 1 d . U . . .
H36A H 0.313267 0.179177 0.038255 0.099 Uiso 1 1 calc R . . . .
H36B H 0.439326 0.122390 0.040420 0.099 Uiso 1 1 calc R . . . .
C7 C 0.045(2) 0.9889(15) 0.0690(8) 0.081(5) Uani 1 1 d . U . . .
H7A H -0.024007 1.029228 0.056747 0.097 Uiso 1 1 calc R . . . .
H7B H 0.084752 0.953344 0.042503 0.097 Uiso 1 1 calc R . . . .
C27 C 1.032(2) 0.0088(17) 0.4339(9) 0.088(5) Uani 1 1 d . U . . .
H27A H 1.101305 -0.028624 0.446996 0.105 Uiso 1 1 calc R . . . .
H27B H 0.994383 0.051392 0.458135 0.105 Uiso 1 1 calc R . . . .
C13 C 0.498(2) 0.6154(16) 0.4816(8) 0.085(5) Uani 1 1 d . U . . .
H13A H 0.443802 0.591014 0.500107 0.102 Uiso 1 1 calc R . . . .
H13B H 0.571734 0.584169 0.492919 0.102 Uiso 1 1 calc R . . . .
C41 C 0.6946(12) 0.5704(11) 0.2003(5) 0.072(4) Uani 1 1 d D U . . .
H41 H 0.733119 0.546664 0.172359 0.087 Uiso 0.5 1 calc R . P D 1
H41A H 0.718549 0.557950 0.168673 0.087 Uiso 0.5 1 calc R . P E 2
N17 N 0.5851(11) 0.5663(11) 0.2155(5) 0.036(5) Uani 0.5 1 d DG U P F 1
N18 N 0.5578(10) 0.6105(10) 0.2600(5) 0.069(4) Uani 1 1 d G U . F .
C42 C 0.6505(12) 0.6419(11) 0.2722(5) 0.092(5) Uani 1 1 d G U . F .
H42 H 0.655048 0.673164 0.299614 0.110 Uiso 1 1 calc R . . . .
N19 N 0.7351(10) 0.6171(11) 0.2354(6) 0.090(5) Uani 1 1 d G U . F .
C4 C 0.183(2) 0.9206(16) 0.1509(8) 0.081(5) Uani 1 1 d . U . . .
H4C H 0.252434 0.881892 0.163704 0.098 Uiso 1 1 calc R . . . .
H4D H 0.139688 0.955133 0.176974 0.098 Uiso 1 1 calc R . . . .
C47 C 1.117(2) 0.440(2) 0.2849(11) 0.111(6) Uani 1 1 d . U . . .
H47 H 1.133156 0.456263 0.317027 0.133 Uiso 1 1 calc R . . . .
C10 C 0.050(2) 1.1206(16) 0.1162(9) 0.083(6) Uani 1 1 d . U . . .
H10A H 0.029916 1.094312 0.146394 0.100 Uiso 1 1 calc R . . . .
H10B H -0.018776 1.148303 0.099789 0.100 Uiso 1 1 calc R . . . .
C50 C 1.201(2) 0.3506(18) 0.2724(10) 0.098(6) Uani 1 1 d . U . . .
H50A H 1.195814 0.304289 0.296653 0.118 Uiso 1 1 calc R . . . .
H50B H 1.182965 0.331124 0.241808 0.118 Uiso 1 1 calc R . . . .
C43 C 0.837(2) 0.6373(19) 0.2328(9) 0.113(6) Uani 1 1 d D U . . .
H43A H 0.826624 0.701157 0.238934 0.136 Uiso 1 1 calc DR . . F .
H43B H 0.871984 0.624958 0.201084 0.136 Uiso 1 1 calc R . . . .
C25 C 0.877(2) 0.0648(16) 0.3583(8) 0.081(5) Uani 1 1 d . U . . .
H25A H 0.910022 0.023586 0.332782 0.097 Uiso 1 1 calc R . . . .
H25B H 0.806474 0.104484 0.347393 0.097 Uiso 1 1 calc R . . . .
C16 C 0.509(3) 0.8583(19) 0.4751(10) 0.110(6) Uani 1 1 d . U . . .
H16C H 0.434108 0.879637 0.462367 0.132 Uiso 1 1 calc R . . . .
H16D H 0.554460 0.894839 0.459884 0.132 Uiso 1 1 calc R . . . .
C17 C 0.501(2) 0.872(2) 0.5320(10) 0.103(6) Uani 1 1 d . U . . .
H17 H 0.450736 0.933147 0.537120 0.124 Uiso 1 1 calc R . . . .
C37 C 0.390(3) 0.159(2) -0.0283(10) 0.102(6) Uani 1 1 d . U . . .
H37 H 0.373570 0.235210 -0.031720 0.123 Uiso 1 1 d . . . . .
C44 C 0.909(3) 0.578(2) 0.2701(11) 0.132(7) Uani 1 1 d D U . . .
H44 H 0.880714 0.625359 0.293859 0.158 Uiso 1 1 calc DR . . . .
C30 C 1.009(2) -0.1324(17) 0.3958(9) 0.092(6) Uani 1 1 d . U . . .
H30A H 1.085929 -0.157173 0.404928 0.110 Uiso 1 1 calc R . . . .
H30B H 1.009699 -0.114414 0.362014 0.110 Uiso 1 1 calc R . . . .
C9 C 0.211(2) 0.9861(17) 0.1115(9) 0.093(6) Uani 1 1 d . U . . .
H9A H 0.252337 1.022981 0.125785 0.111 Uiso 1 1 calc R . . . .
H9B H 0.259946 0.949820 0.087443 0.111 Uiso 1 1 calc R . . . .
C15 C 0.562(2) 0.7537(17) 0.4620(9) 0.093(6) Uani 1 1 d . U . . .
H15A H 0.561631 0.744767 0.427762 0.111 Uiso 1 1 calc R . . . .
H15B H 0.637594 0.730077 0.473243 0.111 Uiso 1 1 calc R . . . .
C52 C 1.366(2) 0.3910(17) 0.3043(10) 0.095(6) Uani 1 1 d . U . . .
H52 H 1.340354 0.405444 0.335514 0.114 Uiso 1 1 calc R . . . .
C49 C 0.910(3) 0.5063(19) 0.3075(11) 0.125(7) Uani 1 1 d . U . . .
H49A H 0.837158 0.494174 0.311506 0.150 Uiso 1 1 calc R . . . .
H49B H 0.931592 0.522974 0.338058 0.150 Uiso 1 1 calc DR . . . .
C38 C 0.495(2) 0.1584(19) -0.0522(10) 0.103(6) Uani 1 1 d . U . . .
H38A H 0.485979 0.154948 -0.086438 0.124 Uiso 1 1 calc R . . . .
H38B H 0.550324 0.103424 -0.042147 0.124 Uiso 1 1 calc R . . . .
C46 C 1.114(3) 0.518(2) 0.2526(12) 0.128(7) Uani 1 1 d . U . . .
H46A H 1.100995 0.502565 0.220400 0.154 Uiso 1 1 calc R . . . .
H46B H 1.186921 0.530615 0.251895 0.154 Uiso 1 1 calc R . . . .
C40 C 0.297(2) 0.160(2) -0.0436(10) 0.108(7) Uani 1 1 d . U . . .
H40A H 0.228670 0.213740 -0.046960 0.129 Uiso 1 1 d D . . . .
H40B H 0.270180 0.115550 -0.023620 0.129 Uiso 1 1 d . . . . .
C48 C 0.999(3) 0.424(2) 0.2873(12) 0.131(7) Uani 1 1 d . U . . .
H48A H 0.978584 0.413079 0.255301 0.157 Uiso 1 1 calc R . . . .
H48B H 0.999769 0.370536 0.307417 0.157 Uiso 1 1 calc R . . . .
C45 C 1.026(3) 0.601(2) 0.2664(13) 0.135(7) Uani 1 1 d . U . . .
H45A H 1.024320 0.649849 0.242558 0.162 Uiso 1 1 calc R . . . .
H45B H 1.042878 0.621385 0.297085 0.162 Uiso 1 1 calc R . . . .
O1W O 0.921660 0.339150 0.154160 0.110 Uani 1 1 d . U . . .
H1WA H 0.995850 0.334390 0.155390 0.166 Uiso 1 1 d . . . . .
H1WB H 0.887240 0.352170 0.127610 0.166 Uiso 1 1 d . . . . .
Mo5A Mo 0.8221(10) 0.4723(9) 0.5642(4) 0.080(3) Uani 0.5 1 d . U P B 2
O16A O 1.045(2) 0.408(2) 0.4166(9) 0.071(7) Uani 0.5 1 d . U P G 2
O24A O 0.907(3) 0.274(2) 0.5018(12) 0.074(8) Uani 0.5 1 d . U P C 2
N17A N 0.5800(19) 0.5420(15) 0.2369(8) 0.025(4) Uani 0.5 1 d . U P F 2
Mo6A Mo 1.0884(11) 0.4444(8) 0.5479(4) 0.061(3) Uani 0.5 1 d . U P B 2
Mo Mo 0.5500(13) 1.0889(15) 0.2769(8) 0.040(3) Uani 0.5 1 d . U P A 2
Mo17 Mo 0.6045(4) 0.8954(3) 0.33962(15) 0.0393(13) Uiso 0.5 1 d . U P A 2
Mo9A Mo 0.3526(10) 0.8885(9) 0.3247(4) 0.056(3) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo4 Mo1 3.2090(19) . ?
Mo4 Mo3 3.2138(18) . ?
Mo4 O11 1.932(9) . ?
Mo4 O1 2.130(9) . ?
Mo4 O1 2.372(9) 2_765 ?
Mo4 O00P 1.961(10) . ?
Mo4 O9 1.683(10) . ?
Mo4 O10 1.766(10) . ?
Mo1 O11 2.001(9) . ?
Mo1 O1 2.361(9) . ?
Mo1 O00P 2.343(9) 2_765 ?
Mo1 O2 1.891(10) . ?
Mo1 O13 1.710(11) . ?
Mo1 O12 1.683(11) . ?
Mo12 O34 1.941(10) . ?
Mo12 O35 2.336(9) . ?
Mo12 O43 2.153(10) . ?
Mo12 O37 1.734(11) . ?
Mo12 O40 1.950(10) . ?
Mo12 O41 1.683(10) . ?
Mo16 Mo15 3.220(2) . ?
Mo16 O34 1.992(10) . ?
Mo16 O32 2.306(10) . ?
Mo16 O43 2.303(9) . ?
Mo16 O46 1.894(11) . ?
Mo16 O52 1.680(11) . ?
Mo16 O45 1.680(11) . ?
Mo3 O11 2.375(9) 2_765 ?
Mo3 O1 2.316(9) . ?
Mo3 O00P 1.999(9) . ?
Mo3 O8 1.702(11) . ?
Mo3 O6 1.882(11) . ?
Mo3 O7 1.678(11) . ?
Mo13 Mo10 3.18(2) . ?
Mo13 O32 2.001(18) . ?
Mo13 O35 2.23(2) . ?
Mo13 O43 2.32(2) . ?
Mo13 O44 1.66(2) . ?
Mo13 O33 1.72(2) . ?
Mo13 O42 1.906(19) . ?
Mo14 O34 2.317(10) . ?
Mo14 O32 2.005(10) . ?
Mo14 O29 1.883(11) . ?
Mo14 O35 2.301(10) . ?
Mo14 O30 1.684(11) . ?
Mo14 O31 1.686(11) . ?
Mo14 Mo 3.130(17) . ?
Mo2 O1 2.438(9) . ?
Mo2 O2 1.918(10) . ?
Mo2 O6 1.935(11) . ?
Mo2 O5 1.682(11) . ?
Mo2 O10 2.318(11) 2_765 ?
Mo2 O4 1.680(11) . ?
Mo11 O43 2.364(9) . ?
Mo11 O49 1.884(12) . ?
Mo11 O40 2.021(11) . ?
Mo11 O42 2.287(10) . ?
Mo11 O47 1.695(11) . ?
Mo11 O48 1.705(11) . ?
Mo9 O29 1.957(13) . ?
Mo9 O35 2.447(16) . ?
Mo9 O37 2.220(14) . ?
Mo9 O38 1.852(14) . ?
Mo9 O28 1.720(15) . ?
Mo9 O27 1.715(17) . ?
Mo15 O43 2.424(10) . ?
Mo15 O49 1.928(11) . ?
Mo15 O46 1.907(11) . ?
Mo15 O44 2.260(11) . ?
Mo15 O51 1.714(12) . ?
Mo15 O50 1.712(12) . ?
Mo6 O15 1.946(15) . ?
Mo6 O018 2.263(14) 2_766 ?
Mo6 O018 2.193(13) . ?
Mo6 O16 1.948(18) . ?
Mo6 O19 1.682(15) . ?
Mo6 O25 1.727(15) . ?
Mo10 O35 2.368(11) . ?
Mo10 O40 2.263(11) . ?
Mo10 O38 2.027(12) . ?
Mo10 O42 1.883(12) . ?
Mo10 O36 1.700(12) . ?
Mo10 O39 1.670(11) . ?
Mo5 O15 2.365(14) 2_766 ?
Mo5 O018 2.326(13) . ?
Mo5 O16 1.920(16) . ?
Mo5 O17 1.915(14) . ?
Mo5 O26 1.675(15) . ?
Mo5 O18 1.678(15) . ?
Mo7 Mo8 3.213(3) . ?
Mo7 O15 1.965(12) . ?
Mo7 O018 2.351(11) . ?
Mo7 O16 2.366(14) 2_766 ?
Mo7 O21 1.878(13) . ?
Mo7 O22 1.695(14) . ?
Mo7 O23 1.693(13) . ?
Mo7 O16A 1.61(3) . ?
Mo7 Mo6A 3.152(11) . ?
Mo8 O018 2.404(11) . ?
Mo8 O21 1.908(13) . ?
Mo8 O19 2.301(12) 2_766 ?
Mo8 O17 1.922(12) . ?
Mo8 O24 1.75(2) . ?
Mo8 O20 1.703(14) . ?
Mo8 Mo5A 3.209(12) . ?
Mo8 O24A 1.34(3) . ?
Cu2 N13 1.935(12) . ?
Cu2 N9 1.924(13) . ?
Cu2 N21 2.164(18) 1_455 ?
Cu4 N2 1.901(13) . ?
Cu4 N6 1.928(14) . ?
Cu4 N18 2.063(11) . ?
Cu3 N14 1.931(12) . ?
Cu3 N1 1.950(13) . ?
Cu3 N17 2.007(11) . ?
Cu3 N17A 2.19(2) . ?
Cu1 N5 1.909(15) . ?
Cu1 N10 1.924(14) . ?
Cu1 N22 2.029(19) 1_455 ?
O32 Mo 1.89(2) . ?
O29 Mo9A 1.855(15) . ?
O35 Mo 2.08(3) . ?
O35 Mo17 2.315(11) . ?
O35 Mo9A 2.518(17) . ?
O43 Mo 2.38(2) . ?
O37 Mo9A 2.318(17) . ?
O40 Mo17 2.325(11) . ?
O38 Mo17 1.729(12) . ?
O38 Mo9A 2.013(16) . ?
O15 Mo5A 2.289(16) 2_766 ?
O15 Mo6A 1.956(17) . ?
O44 Mo 1.84(2) . ?
O33 Mo 1.64(2) . ?
N14 N13 1.390(16) . ?
N14 C31 1.301(18) . ?
O42 Mo 1.99(2) . ?
O42 Mo17 2.162(12) . ?
O018 Mo5A 2.352(16) . ?
O018 Mo6A 2.433(16) 2_766 ?
O018 Mo6A 2.066(16) . ?
N13 C32 1.292(18) . ?
N15 C32 1.322(18) . ?
N15 C31 1.338(19) . ?
N15 C33 1.497(19) . ?
O28 Mo9A 1.642(17) . ?
O36 Mo17 1.666(12) . ?
O19 Mo6A 1.887(16) . ?
N5 N6 1.396(19) . ?
N5 C11 1.28(2) . ?
O17 Mo5A 1.810(16) . ?
N9 N10 1.383(17) . ?
N9 C22 1.31(2) . ?
O39 Mo17 1.757(12) . ?
O27 Mo9A 1.672(18) . ?
N2 N1 1.378(17) . ?
N2 C1 1.29(2) . ?
N3 C2 1.37(2) . ?
N3 C1 1.35(2) . ?
N3 C3 1.44(2) . ?
N6 C12 1.31(2) . ?
N1 C2 1.291(19) . ?
O25 Mo6A 1.546(17) . ?
N11 C22 1.35(2) . ?
N11 C21 1.33(2) . ?
N11 C23 1.50(2) . ?
O26 Mo5A 1.780(16) . ?
O18 Mo5A 1.625(17) . ?
N10 C21 1.32(2) . ?
N4 H4A 0.9(2) . ?
N4 H4B 0.69(2) . ?
N4 C10 1.54(3) . ?
N7 C12 1.35(2) . ?
N7 C11 1.33(2) . ?
N7 C13 1.50(2) . ?
C32 H32 0.9300 . ?
C22 H22 0.9300 . ?
C31 H31 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.51(2) . ?
N16 H16A 0.89(2) . ?
N16 H16B 0.89(2) . ?
N16 C40 1.49(3) . ?
N12 H12A 0.85(2) . ?
N12 H12B 0.85(2) . ?
N12 C30 1.48(3) . ?
C5 H5 0.9800 . ?
C5 C3 1.54(3) . ?
C5 C6 1.52(3) . ?
C5 C4 1.48(3) . ?
C2 H2 0.9300 . ?
N22 N21 1.19(2) . ?
N22 C52 1.43(3) . ?
C21 H21 0.9300 . ?
N8 H8A 0.8(2) . ?
N8 H8B 0.66(15) . ?
N8 C20 1.51(3) . ?
C24 H24 0.9800 . ?
C24 C26 1.49(3) . ?
C24 C23 1.56(3) . ?
C24 C25 1.49(3) . ?
C1 H1 0.9300 . ?
N21 C51 1.35(3) . ?
C12 H12 0.9300 . ?
C34 H34 0.9800 . ?
C34 C39 1.57(3) . ?
C34 C35 1.57(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C11 H11 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C14 1.55(3) . ?
C19 C18 1.46(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C17 1.51(3) . ?
N20 C51 1.40(3) . ?
N20 C50 1.43(3) . ?
N20 C52 1.37(3) . ?
C14 H14 0.9800 . ?
C14 C13 1.43(3) . ?
C14 C15 1.59(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.48(3) . ?
C28 C25 1.54(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.53(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.47(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.39(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.50(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.46(3) . ?
C51 H51 0.9300 . ?
C29 H29 0.9800 . ?
C29 C27 1.50(3) . ?
C29 C30 1.46(3) . ?
C8 H8 0.9800 . ?
C8 C7 1.54(3) . ?
C8 C10 1.46(3) . ?
C8 C9 1.44(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.51(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C41 H41 0.9300 . ?
C41 H41A 0.9300 . ?
C41 N17 1.4200 . ?
C41 N19 1.4200 . ?
C41 N17A 1.85(3) . ?
N17 N18 1.4200 . ?
N18 C42 1.4200 . ?
N18 N17A 1.21(3) . ?
C42 H42 0.9300 . ?
C42 N19 1.4200 . ?
N19 C43 1.38(3) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C9 1.54(3) . ?
C47 H47 0.9800 . ?
C47 C50 1.52(3) . ?
C47 C46 1.45(4) . ?
C47 C48 1.55(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.500(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 C17 1.61(3) . ?
C16 C15 1.60(3) . ?
C17 H17 0.9800 . ?
C37 H37 1.1289 . ?
C37 C38 1.43(4) . ?
C37 C40 1.25(3) . ?
C44 H44 0.9800 . ?
C44 C49 1.48(2) . ?
C44 C45 1.59(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C52 H52 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.53(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.48(4) . ?
C40 H40A 1.0074 . ?
C40 H40B 0.9751 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
O1W H1WA 0.9040 . ?
O1W H1WB 0.8598 . ?
Mo17 Mo9A 3.198(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo1 Mo4 Mo3 92.09(5) . . ?
O11 Mo4 Mo1 36.0(3) . . ?
O11 Mo4 Mo3 125.9(3) . . ?
O11 Mo4 O1 79.8(4) . . ?
O11 Mo4 O1 77.7(3) . 2_765 ?
O11 Mo4 O00P 150.7(4) . . ?
O1 Mo4 Mo1 85.8(2) 2_765 . ?
O1 Mo4 Mo1 47.4(2) . . ?
O1 Mo4 Mo3 46.1(2) . . ?
O1 Mo4 Mo3 86.6(2) 2_765 . ?
O1 Mo4 O1 75.6(3) . 2_765 ?
O00P Mo4 Mo1 125.7(3) . . ?
O00P Mo4 Mo3 36.2(3) . . ?
O00P Mo4 O1 78.1(3) . 2_765 ?
O00P Mo4 O1 78.4(4) . . ?
O9 Mo4 Mo1 92.5(4) . . ?
O9 Mo4 Mo3 90.6(4) . . ?
O9 Mo4 O11 102.7(5) . . ?
O9 Mo4 O1 101.1(4) . . ?
O9 Mo4 O1 176.6(4) . 2_765 ?
O9 Mo4 O00P 100.6(5) . . ?
O9 Mo4 O10 102.4(5) . . ?
O10 Mo4 Mo1 132.1(3) . . ?
O10 Mo4 Mo3 132.3(4) . . ?
O10 Mo4 O11 96.1(4) . . ?
O10 Mo4 O1 156.5(4) . . ?
O10 Mo4 O1 80.9(4) . 2_765 ?
O10 Mo4 O00P 96.2(4) . . ?
O11 Mo1 Mo4 34.6(3) . . ?
O11 Mo1 O1 73.0(3) . . ?
O11 Mo1 O00P 72.2(3) . 2_765 ?
O1 Mo1 Mo4 41.6(2) . . ?
O00P Mo1 Mo4 79.0(2) 2_765 . ?
O00P Mo1 O1 71.5(3) 2_765 . ?
O2 Mo1 Mo4 118.1(3) . . ?
O2 Mo1 O11 145.5(4) . . ?
O2 Mo1 O1 76.6(4) . . ?
O2 Mo1 O00P 83.1(4) . 2_765 ?
O13 Mo1 Mo4 86.3(4) . . ?
O13 Mo1 O11 97.4(5) . . ?
O13 Mo1 O1 95.2(4) . . ?
O13 Mo1 O00P 164.9(5) . 2_765 ?
O13 Mo1 O2 101.3(5) . . ?
O12 Mo1 Mo4 135.6(4) . . ?
O12 Mo1 O11 101.0(5) . . ?
O12 Mo1 O1 159.2(5) . . ?
O12 Mo1 O00P 87.7(5) . 2_765 ?
O12 Mo1 O2 101.7(5) . . ?
O12 Mo1 O13 105.3(6) . . ?
O34 Mo12 O35 77.3(4) . . ?
O34 Mo12 O43 77.7(4) . . ?
O34 Mo12 O40 149.6(4) . . ?
O43 Mo12 O35 75.5(4) . . ?
O37 Mo12 O34 97.8(5) . . ?
O37 Mo12 O35 81.5(4) . . ?
O37 Mo12 O43 157.0(4) . . ?
O37 Mo12 O40 95.9(5) . . ?
O40 Mo12 O35 78.2(4) . . ?
O40 Mo12 O43 79.1(4) . . ?
O41 Mo12 O34 102.6(5) . . ?
O41 Mo12 O35 173.3(5) . . ?
O41 Mo12 O43 97.9(5) . . ?
O41 Mo12 O37 105.1(6) . . ?
O41 Mo12 O40 99.7(5) . . ?
O34 Mo16 Mo15 121.8(3) . . ?
O34 Mo16 O32 71.8(4) . . ?
O34 Mo16 O43 73.2(4) . . ?
O32 Mo16 Mo15 87.7(3) . . ?
O43 Mo16 Mo15 48.7(3) . . ?
O43 Mo16 O32 71.9(3) . . ?
O46 Mo16 Mo15 32.2(3) . . ?
O46 Mo16 O34 147.0(4) . . ?
O46 Mo16 O32 84.4(4) . . ?
O46 Mo16 O43 78.0(4) . . ?
O52 Mo16 Mo15 133.9(4) . . ?
O52 Mo16 O34 100.3(5) . . ?
O52 Mo16 O32 88.7(4) . . ?
O52 Mo16 O43 160.5(4) . . ?
O52 Mo16 O46 101.6(5) . . ?
O52 Mo16 O45 105.7(6) . . ?
O45 Mo16 Mo15 88.9(4) . . ?
O45 Mo16 O34 96.0(5) . . ?
O45 Mo16 O32 162.8(5) . . ?
O45 Mo16 O43 93.4(5) . . ?
O45 Mo16 O46 101.3(5) . . ?
O11 Mo3 Mo4 78.8(2) 2_765 . ?
O1 Mo3 Mo4 41.5(2) . . ?
O1 Mo3 O11 70.9(3) . 2_765 ?
O00P Mo3 Mo4 35.4(3) . . ?
O00P Mo3 O11 71.6(3) . 2_765 ?
O00P Mo3 O1 73.3(3) . . ?
O8 Mo3 Mo4 86.7(4) . . ?
O8 Mo3 O11 165.2(5) . 2_765 ?
O8 Mo3 O1 96.2(5) . . ?
O8 Mo3 O00P 98.1(5) . . ?
O8 Mo3 O6 101.7(5) . . ?
O6 Mo3 Mo4 119.2(3) . . ?
O6 Mo3 O11 83.2(4) . 2_765 ?
O6 Mo3 O1 77.8(4) . . ?
O6 Mo3 O00P 146.4(4) . . ?
O7 Mo3 Mo4 137.0(4) . . ?
O7 Mo3 O11 87.7(5) . 2_765 ?
O7 Mo3 O1 158.6(5) . . ?
O7 Mo3 O00P 101.7(5) . . ?
O7 Mo3 O8 105.1(6) . . ?
O7 Mo3 O6 99.0(5) . . ?
O32 Mo13 Mo10 123.0(9) . . ?
O32 Mo13 O35 74.8(7) . . ?
O32 Mo13 O43 77.2(7) . . ?
O35 Mo13 Mo10 48.2(5) . . ?
O35 Mo13 O43 74.5(7) . . ?
O43 Mo13 Mo10 85.4(6) . . ?
O44 Mo13 Mo10 133.4(8) . . ?
O44 Mo13 O32 97.9(10) . . ?
O44 Mo13 O35 157.3(11) . . ?
O44 Mo13 O43 82.9(8) . . ?
O44 Mo13 O33 107.7(12) . . ?
O44 Mo13 O42 100.6(9) . . ?
O33 Mo13 Mo10 89.8(9) . . ?
O33 Mo13 O32 97.0(8) . . ?
O33 Mo13 O35 94.6(9) . . ?
O33 Mo13 O43 168.7(12) . . ?
O33 Mo13 O42 102.2(10) . . ?
O42 Mo13 Mo10 32.8(5) . . ?
O42 Mo13 O32 147.7(12) . . ?
O42 Mo13 O35 77.9(9) . . ?
O42 Mo13 O43 79.1(7) . . ?
O34 Mo14 Mo 79.0(4) . . ?
O32 Mo14 O34 71.3(4) . . ?
O32 Mo14 O35 73.1(4) . . ?
O32 Mo14 Mo 35.2(5) . . ?
O29 Mo14 O34 84.6(4) . . ?
O29 Mo14 O32 146.8(4) . . ?
O29 Mo14 O35 77.7(4) . . ?
O29 Mo14 Mo 119.2(5) . . ?
O35 Mo14 O34 71.2(3) . . ?
O35 Mo14 Mo 41.5(5) . . ?
O30 Mo14 O34 163.5(4) . . ?
O30 Mo14 O32 97.4(5) . . ?
O30 Mo14 O29 100.3(5) . . ?
O30 Mo14 O35 94.3(4) . . ?
O30 Mo14 O31 104.3(5) . . ?
O30 Mo14 Mo 84.9(5) . . ?
O31 Mo14 O34 89.9(5) . . ?
O31 Mo14 O32 101.0(5) . . ?
O31 Mo14 O29 101.5(5) . . ?
O31 Mo14 O35 161.1(5) . . ?
O31 Mo14 Mo 136.1(6) . . ?
O2 Mo2 O1 74.2(4) . . ?
O2 Mo2 O6 144.4(4) . . ?
O2 Mo2 O10 77.1(4) . 2_765 ?
O6 Mo2 O1 73.8(4) . . ?
O6 Mo2 O10 77.6(4) . 2_765 ?
O5 Mo2 O1 93.4(5) . . ?
O5 Mo2 O2 99.0(5) . . ?
O5 Mo2 O6 98.1(5) . . ?
O5 Mo2 O10 163.2(5) . 2_765 ?
O10 Mo2 O1 69.8(3) 2_765 . ?
O4 Mo2 O1 160.4(5) . . ?
O4 Mo2 O2 102.2(5) . . ?
O4 Mo2 O6 102.6(5) . . ?
O4 Mo2 O5 106.3(6) . . ?
O4 Mo2 O10 90.5(5) . 2_765 ?
O49 Mo11 O43 77.6(4) . . ?
O49 Mo11 O40 147.2(4) . . ?
O49 Mo11 O42 85.3(4) . . ?
O40 Mo11 O43 72.8(4) . . ?
O40 Mo11 O42 71.9(4) . . ?
O42 Mo11 O43 71.1(3) . . ?
O47 Mo11 O43 161.6(5) . . ?
O47 Mo11 O49 101.6(6) . . ?
O47 Mo11 O40 101.9(5) . . ?
O47 Mo11 O42 90.5(5) . . ?
O47 Mo11 O48 104.7(6) . . ?
O48 Mo11 O43 93.4(4) . . ?
O48 Mo11 O49 100.4(5) . . ?
O48 Mo11 O40 95.4(5) . . ?
O48 Mo11 O42 162.1(5) . . ?
O29 Mo9 O35 72.8(5) . . ?
O29 Mo9 O37 78.5(5) . . ?
O37 Mo9 O35 70.4(5) . . ?
O38 Mo9 O29 146.3(8) . . ?
O38 Mo9 O35 75.8(6) . . ?
O38 Mo9 O37 79.5(6) . . ?
O28 Mo9 O29 95.8(7) . . ?
O28 Mo9 O35 95.0(7) . . ?
O28 Mo9 O37 165.3(9) . . ?
O28 Mo9 O38 99.1(6) . . ?
O27 Mo9 O29 100.7(7) . . ?
O27 Mo9 O35 163.3(7) . . ?
O27 Mo9 O37 93.4(7) . . ?
O27 Mo9 O38 105.8(8) . . ?
O27 Mo9 O28 101.1(8) . . ?
O43 Mo15 Mo16 45.5(2) . . ?
O49 Mo15 Mo16 120.9(3) . . ?
O49 Mo15 O43 75.4(4) . . ?
O49 Mo15 O44 78.2(4) . . ?
O46 Mo15 Mo16 32.0(3) . . ?
O46 Mo15 O43 74.7(4) . . ?
O46 Mo15 O49 146.4(5) . . ?
O46 Mo15 O44 77.3(4) . . ?
O44 Mo15 Mo16 80.9(3) . . ?
O44 Mo15 O43 69.7(3) . . ?
O51 Mo15 Mo16 133.0(4) . . ?
O51 Mo15 O43 160.8(5) . . ?
O51 Mo15 O49 102.2(5) . . ?
O51 Mo15 O46 101.0(5) . . ?
O51 Mo15 O44 91.2(5) . . ?
O50 Mo15 Mo16 86.4(4) . . ?
O50 Mo15 O43 93.1(5) . . ?
O50 Mo15 O49 98.8(5) . . ?
O50 Mo15 O46 97.8(5) . . ?
O50 Mo15 O44 162.8(5) . . ?
O50 Mo15 O51 106.0(6) . . ?
O15 Mo6 O018 79.7(5) . 2_766 ?
O15 Mo6 O018 76.9(5) . . ?
O15 Mo6 O16 149.7(7) . . ?
O018 Mo6 O018 75.5(5) . 2_766 ?
O16 Mo6 O018 80.5(6) . 2_766 ?
O16 Mo6 O018 76.1(6) . . ?
O19 Mo6 O15 99.7(8) . . ?
O19 Mo6 O018 159.5(7) . . ?
O19 Mo6 O018 84.0(6) . 2_766 ?
O19 Mo6 O16 100.8(7) . . ?
O19 Mo6 O25 104.6(7) . . ?
O25 Mo6 O15 99.3(7) . . ?
O25 Mo6 O018 171.4(7) . 2_766 ?
O25 Mo6 O018 95.9(7) . . ?
O25 Mo6 O16 96.9(8) . . ?
O35 Mo10 Mo13 44.5(4) . . ?
O40 Mo10 Mo13 80.6(4) . . ?
O40 Mo10 O35 71.9(4) . . ?
O38 Mo10 Mo13 119.3(4) . . ?
O38 Mo10 O35 74.8(4) . . ?
O38 Mo10 O40 81.4(4) . . ?
O42 Mo10 Mo13 33.3(4) . . ?
O42 Mo10 O35 74.8(4) . . ?
O42 Mo10 O40 74.8(4) . . ?
O42 Mo10 O38 145.9(5) . . ?
O36 Mo10 Mo13 86.1(5) . . ?
O36 Mo10 O35 90.3(5) . . ?
O36 Mo10 O40 162.1(5) . . ?
O36 Mo10 O38 94.9(6) . . ?
O36 Mo10 O42 100.2(6) . . ?
O39 Mo10 Mo13 139.9(6) . . ?
O39 Mo10 O35 162.8(5) . . ?
O39 Mo10 O40 91.8(5) . . ?
O39 Mo10 O38 98.0(6) . . ?
O39 Mo10 O42 106.7(6) . . ?
O39 Mo10 O36 106.0(6) . . ?
O018 Mo5 O15 70.5(4) . 2_766 ?
O16 Mo5 O15 71.7(6) . 2_766 ?
O16 Mo5 O018 73.4(6) . . ?
O17 Mo5 O15 82.9(5) . 2_766 ?
O17 Mo5 O018 75.9(5) . . ?
O17 Mo5 O16 145.2(7) . . ?
O26 Mo5 O15 165.4(7) . 2_766 ?
O26 Mo5 O018 97.0(6) . . ?
O26 Mo5 O16 98.0(7) . . ?
O26 Mo5 O17 101.8(8) . . ?
O26 Mo5 O18 104.7(8) . . ?
O18 Mo5 O15 88.0(6) . 2_766 ?
O18 Mo5 O018 158.3(7) . . ?
O18 Mo5 O16 102.9(8) . . ?
O18 Mo5 O17 99.5(7) . . ?
O15 Mo7 Mo8 121.0(3) . . ?
O15 Mo7 O018 72.8(4) . . ?
O15 Mo7 O16 71.0(4) . 2_766 ?
O15 Mo7 Mo6A 36.4(4) . . ?
O018 Mo7 Mo8 48.2(3) . . ?
O018 Mo7 O16 70.7(4) . 2_766 ?
O018 Mo7 Mo6A 40.9(4) . . ?
O16 Mo7 Mo8 87.9(3) 2_766 . ?
O21 Mo7 Mo8 32.2(4) . . ?
O21 Mo7 O15 146.8(5) . . ?
O21 Mo7 O018 77.5(5) . . ?
O21 Mo7 O16 85.5(5) . 2_766 ?
O21 Mo7 Mo6A 118.1(5) . . ?
O22 Mo7 Mo8 133.7(5) . . ?
O22 Mo7 O15 101.8(6) . . ?
O22 Mo7 O018 161.1(6) . . ?
O22 Mo7 O16 90.4(6) . 2_766 ?
O22 Mo7 O21 101.5(7) . . ?
O22 Mo7 Mo6A 138.0(6) . . ?
O23 Mo7 Mo8 87.8(5) . . ?
O23 Mo7 O15 96.0(6) . . ?
O23 Mo7 O018 93.1(5) . . ?
O23 Mo7 O16 161.4(6) . 2_766 ?
O23 Mo7 O21 100.2(7) . . ?
O23 Mo7 O22 105.6(7) . . ?
O23 Mo7 Mo6A 81.8(5) . . ?
O16A Mo7 Mo8 78.0(8) . . ?
O16A Mo7 O15 95.1(12) . . ?
O16A Mo7 O018 80.7(10) . . ?
O16A Mo7 O21 65.3(10) . . ?
O16A Mo7 O22 81.9(10) . . ?
O16A Mo7 O23 165.1(10) . . ?
O16A Mo7 Mo6A 101.6(12) . . ?
Mo6A Mo7 Mo8 87.1(3) . . ?
O018 Mo8 Mo7 46.8(3) . . ?
O018 Mo8 Mo5A 46.9(3) . . ?
O21 Mo8 Mo7 31.7(4) . . ?
O21 Mo8 O018 75.6(4) . . ?
O21 Mo8 O19 78.5(5) . 2_766 ?
O21 Mo8 O17 145.5(5) . . ?
O21 Mo8 Mo5A 122.5(4) . . ?
O19 Mo8 Mo7 81.7(3) 2_766 . ?
O19 Mo8 O018 69.3(4) 2_766 . ?
O19 Mo8 Mo5A 79.5(4) 2_766 . ?
O17 Mo8 Mo7 120.7(4) . . ?
O17 Mo8 O018 73.9(5) . . ?
O17 Mo8 O19 75.9(5) . 2_766 ?
O17 Mo8 Mo5A 29.7(4) . . ?
O24 Mo8 Mo7 91.8(8) . . ?
O24 Mo8 O018 99.1(9) . . ?
O24 Mo8 O21 101.2(9) . . ?
O24 Mo8 O19 168.2(9) . 2_766 ?
O24 Mo8 O17 99.3(9) . . ?
O20 Mo8 Mo7 132.1(6) . . ?
O20 Mo8 O018 157.8(6) . . ?
O20 Mo8 O21 100.5(7) . . ?
O20 Mo8 O19 88.6(6) . 2_766 ?
O20 Mo8 O17 101.6(7) . . ?
O20 Mo8 O24 103.0(10) . . ?
O20 Mo8 Mo5A 131.3(6) . . ?
Mo5A Mo8 Mo7 92.9(2) . . ?
O24A Mo8 Mo7 70.3(15) . . ?
O24A Mo8 O018 81.8(14) . . ?
O24A Mo8 O21 84.2(16) . . ?
O24A Mo8 O17 106.9(14) . . ?
O24A Mo8 O20 119.9(15) . . ?
O24A Mo8 Mo5A 88.7(13) . . ?
N13 Cu2 N21 99.5(6) . 1_455 ?
N9 Cu2 N13 152.5(6) . . ?
N9 Cu2 N21 107.3(6) . 1_455 ?
N2 Cu4 N6 157.7(6) . . ?
N2 Cu4 N18 103.2(6) . . ?
N6 Cu4 N18 98.6(6) . . ?
N14 Cu3 N1 133.4(5) . . ?
N14 Cu3 N17 118.3(6) . . ?
N14 Cu3 N17A 121.3(7) . . ?
N1 Cu3 N17 106.4(6) . . ?
N1 Cu3 N17A 105.3(7) . . ?
N5 Cu1 N10 135.7(6) . . ?
N5 Cu1 N22 115.1(7) . 1_455 ?
N10 Cu1 N22 107.3(7) . 1_455 ?
Mo4 O11 Mo1 109.3(4) . . ?
Mo4 O11 Mo3 110.6(4) . 2_765 ?
Mo1 O11 Mo3 102.9(4) . 2_765 ?
Mo4 O1 Mo4 104.4(3) . 2_765 ?
Mo4 O1 Mo1 91.1(3) . . ?
Mo4 O1 Mo3 92.5(3) . . ?
Mo4 O1 Mo2 162.8(4) . . ?
Mo4 O1 Mo2 92.8(3) 2_765 . ?
Mo1 O1 Mo4 97.1(3) . 2_765 ?
Mo1 O1 Mo2 85.5(3) . . ?
Mo3 O1 Mo4 98.4(3) . 2_765 ?
Mo3 O1 Mo1 162.7(4) . . ?
Mo3 O1 Mo2 86.0(3) . . ?
Mo12 O34 Mo16 110.1(5) . . ?
Mo12 O34 Mo14 110.2(4) . . ?
Mo16 O34 Mo14 103.9(4) . . ?
Mo13 O32 Mo16 108.4(6) . . ?
Mo13 O32 Mo14 111.9(8) . . ?
Mo14 O32 Mo16 103.9(4) . . ?
Mo O32 Mo16 112.0(7) . . ?
Mo O32 Mo14 107.0(8) . . ?
Mo4 O00P Mo1 110.8(4) . 2_765 ?
Mo4 O00P Mo3 108.5(4) . . ?
Mo3 O00P Mo1 104.0(4) . 2_765 ?
Mo1 O2 Mo2 117.7(5) . . ?
Mo14 O29 Mo9 117.6(6) . . ?
Mo9A O29 Mo14 119.7(7) . . ?
Mo12 O35 Mo9 90.4(4) . . ?
Mo12 O35 Mo10 96.2(4) . . ?
Mo12 O35 Mo9A 92.1(4) . . ?
Mo13 O35 Mo12 103.4(6) . . ?
Mo13 O35 Mo14 94.3(5) . . ?
Mo13 O35 Mo9 165.7(7) . . ?
Mo13 O35 Mo10 87.4(5) . . ?
Mo14 O35 Mo12 98.0(3) . . ?
Mo14 O35 Mo9 87.5(4) . . ?
Mo14 O35 Mo10 164.9(5) . . ?
Mo14 O35 Mo17 160.6(5) . . ?
Mo14 O35 Mo9A 84.1(4) . . ?
Mo10 O35 Mo9 87.3(4) . . ?
Mo O35 Mo12 106.2(7) . . ?
Mo O35 Mo14 91.2(6) . . ?
Mo O35 Mo17 96.8(7) . . ?
Mo O35 Mo9A 161.6(8) . . ?
Mo17 O35 Mo12 96.7(4) . . ?
Mo17 O35 Mo9A 82.7(4) . . ?
Mo12 O43 Mo16 92.6(3) . . ?
Mo12 O43 Mo13 106.5(7) . . ?
Mo12 O43 Mo11 91.9(4) . . ?
Mo12 O43 Mo15 163.3(5) . . ?
Mo12 O43 Mo 102.3(7) . . ?
Mo16 O43 Mo13 98.4(5) . . ?
Mo16 O43 Mo11 163.9(5) . . ?
Mo16 O43 Mo15 85.8(3) . . ?
Mo16 O43 Mo 96.2(6) . . ?
Mo13 O43 Mo11 95.1(5) . . ?
Mo13 O43 Mo15 90.2(6) . . ?
Mo11 O43 Mo15 85.5(3) . . ?
Mo11 O43 Mo 97.9(5) . . ?
Mo O43 Mo15 94.4(6) . . ?
Mo11 O49 Mo15 116.9(6) . . ?
Mo12 O37 Mo9 117.7(6) . . ?
Mo12 O37 Mo9A 118.7(6) . . ?
Mo12 O40 Mo11 109.8(5) . . ?
Mo12 O40 Mo10 112.2(5) . . ?
Mo12 O40 Mo17 108.5(5) . . ?
Mo11 O40 Mo10 99.4(4) . . ?
Mo11 O40 Mo17 107.1(5) . . ?
Mo9 O38 Mo10 117.9(7) . . ?
Mo17 O38 Mo9A 117.2(7) . . ?
Mo16 O46 Mo15 115.8(5) . . ?
Mo6 O15 Mo5 107.4(6) . 2_766 ?
Mo6 O15 Mo7 113.0(6) . . ?
Mo6 O15 Mo5A 107.9(6) . 2_766 ?
Mo7 O15 Mo5 103.1(5) . 2_766 ?
Mo7 O15 Mo5A 105.6(5) . 2_766 ?
Mo6A O15 Mo7 107.0(7) . . ?
Mo3 O6 Mo2 116.4(5) . . ?
Mo13 O44 Mo15 117.2(8) . . ?
Mo O44 Mo15 118.2(8) . . ?
N13 N14 Cu3 118.8(9) . . ?
C31 N14 Cu3 133.2(12) . . ?
C31 N14 N13 106.7(12) . . ?
Mo13 O42 Mo11 110.5(7) . . ?
Mo10 O42 Mo13 113.9(8) . . ?
Mo10 O42 Mo11 103.0(5) . . ?
Mo O42 Mo11 113.1(7) . . ?
Mo O42 Mo17 104.5(8) . . ?
Mo17 O42 Mo11 103.8(4) . . ?
Mo6 O018 Mo6 104.5(5) . 2_766 ?
Mo6 O018 Mo5 98.8(5) 2_766 . ?
Mo6 O018 Mo5 91.3(5) . . ?
Mo6 O018 Mo7 97.7(5) 2_766 . ?
Mo6 O018 Mo7 91.7(5) . . ?
Mo6 O018 Mo8 163.3(6) . . ?
Mo6 O018 Mo8 92.2(4) 2_766 . ?
Mo6 O018 Mo6A 100.1(6) . 2_766 ?
Mo6 O018 Mo6A 4.3(5) 2_766 2_766 ?
Mo5 O018 Mo7 161.9(6) . . ?
Mo5 O018 Mo8 87.0(4) . . ?
Mo5 O018 Mo6A 99.0(5) . 2_766 ?
Mo7 O018 Mo8 85.0(4) . . ?
Mo7 O018 Mo5A 163.2(6) . . ?
Mo7 O018 Mo6A 98.0(5) . 2_766 ?
Mo8 O018 Mo6A 96.6(5) . 2_766 ?
Mo5A O018 Mo8 84.9(5) . . ?
Mo5A O018 Mo6A 96.4(6) . 2_766 ?
Mo6A O018 Mo7 90.8(5) . . ?
Mo6A O018 Mo8 157.6(6) . . ?
Mo6A O018 Mo5A 93.4(6) . . ?
Mo6A O018 Mo6A 105.8(6) . 2_766 ?
Mo6 O16 Mo7 106.9(7) . 2_766 ?
Mo5 O16 Mo6 113.4(7) . . ?
Mo5 O16 Mo7 104.5(6) . 2_766 ?
N14 N13 Cu2 117.3(9) . . ?
C32 N13 Cu2 135.9(11) . . ?
C32 N13 N14 106.2(11) . . ?
Mo4 O10 Mo2 116.4(5) . 2_765 ?
C32 N15 C31 106.0(13) . . ?
C32 N15 C33 127.1(14) . . ?
C31 N15 C33 126.9(13) . . ?
Mo7 O21 Mo8 116.1(6) . . ?
Mo6 O19 Mo8 114.5(6) . 2_766 ?
N6 N5 Cu1 122.2(10) . . ?
C11 N5 Cu1 130.9(14) . . ?
C11 N5 N6 106.6(15) . . ?
Mo5 O17 Mo8 116.1(6) . . ?
Mo5A O17 Mo8 118.6(7) . . ?
N10 N9 Cu2 120.4(10) . . ?
C22 N9 Cu2 131.6(11) . . ?
C22 N9 N10 107.4(13) . . ?
N1 N2 Cu4 122.9(10) . . ?
C1 N2 Cu4 132.1(12) . . ?
C1 N2 N1 104.9(13) . . ?
C2 N3 C3 128.1(15) . . ?
C1 N3 C2 101.3(14) . . ?
C1 N3 C3 130.5(15) . . ?
N5 N6 Cu4 117.4(11) . . ?
C12 N6 Cu4 133.8(13) . . ?
C12 N6 N5 107.1(14) . . ?
N2 N1 Cu3 123.1(10) . . ?
C2 N1 Cu3 127.6(12) . . ?
C2 N1 N2 107.8(13) . . ?
C22 N11 C23 128.1(15) . . ?
C21 N11 C22 106.0(15) . . ?
C21 N11 C23 125.9(15) . . ?
N9 N10 Cu1 123.0(10) . . ?
C21 N10 Cu1 130.1(12) . . ?
C21 N10 N9 106.0(14) . . ?
H4A N4 H4B 107(10) . . ?
C10 N4 H4A 110(10) . . ?
C10 N4 H4B 111(10) . . ?
C12 N7 C13 127.0(18) . . ?
C11 N7 C12 106.8(16) . . ?
C11 N7 C13 126.2(18) . . ?
N13 C32 N15 111.2(14) . . ?
N13 C32 H32 124.4 . . ?
N15 C32 H32 124.4 . . ?
N9 C22 N11 109.8(15) . . ?
N9 C22 H22 125.1 . . ?
N11 C22 H22 125.1 . . ?
N14 C31 N15 109.9(14) . . ?
N14 C31 H31 125.1 . . ?
N15 C31 H31 125.1 . . ?
N15 C33 H33A 109.3 . . ?
N15 C33 H33B 109.3 . . ?
N15 C33 C34 111.8(14) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H16A N16 H16B 66(10) . . ?
C40 N16 H16A 99(9) . . ?
C40 N16 H16B 129(3) . . ?
H12A N12 H12B 147(10) . . ?
C30 N12 H12A 102(10) . . ?
C30 N12 H12B 97(10) . . ?
C3 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C6 C5 C3 107.5(16) . . ?
C4 C5 H5 108.3 . . ?
C4 C5 C3 114.7(17) . . ?
C4 C5 C6 109.7(17) . . ?
N3 C2 H2 124.2 . . ?
N1 C2 N3 111.5(14) . . ?
N1 C2 H2 124.2 . . ?
N21 N22 Cu1 124.1(17) . 1_655 ?
N21 N22 C52 112(2) . . ?
C52 N22 Cu1 124.0(17) . 1_655 ?
N11 C21 H21 124.6 . . ?
N10 C21 N11 110.7(15) . . ?
N10 C21 H21 124.6 . . ?
H8A N8 H8B 136(10) . . ?
C20 N8 H8A 111(10) . . ?
C20 N8 H8B 98(10) . . ?
C26 C24 H24 107.3 . . ?
C26 C24 C23 106.3(18) . . ?
C23 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C25 C24 C26 111.4(19) . . ?
C25 C24 C23 116.8(18) . . ?
N2 C1 N3 114.4(16) . . ?
N2 C1 H1 122.8 . . ?
N3 C1 H1 122.8 . . ?
N22 N21 Cu2 119.3(16) . 1_655 ?
N22 N21 C51 110(2) . . ?
C51 N21 Cu2 127.9(16) . 1_655 ?
N6 C12 N7 108.5(17) . . ?
N6 C12 H12 125.7 . . ?
N7 C12 H12 125.7 . . ?
C33 C34 H34 110.0 . . ?
C33 C34 C39 106.2(16) . . ?
C33 C34 C35 109.4(16) . . ?
C39 C34 H34 110.0 . . ?
C39 C34 C35 111.3(17) . . ?
C35 C34 H34 110.0 . . ?
N3 C3 C5 111.9(16) . . ?
N3 C3 H3A 109.2 . . ?
N3 C3 H3B 109.2 . . ?
C5 C3 H3A 109.2 . . ?
C5 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N5 C11 N7 110.8(18) . . ?
N5 C11 H11 124.6 . . ?
N7 C11 H11 124.6 . . ?
H19A C19 H19B 108.2 . . ?
C14 C19 H19A 109.7 . . ?
C14 C19 H19B 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
C18 C19 C14 110(2) . . ?
N8 C20 H20A 108.5 . . ?
N8 C20 H20B 108.5 . . ?
N8 C20 C17 115(2) . . ?
H20A C20 H20B 107.5 . . ?
C17 C20 H20A 108.5 . . ?
C17 C20 H20B 108.5 . . ?
C51 N20 C50 129(2) . . ?
C52 N20 C51 104(2) . . ?
C52 N20 C50 127(2) . . ?
C19 C14 H14 109.8 . . ?
C19 C14 C15 109.8(19) . . ?
C13 C14 C19 107.0(19) . . ?
C13 C14 H14 109.8 . . ?
C13 C14 C15 111(2) . . ?
C15 C14 H14 109.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C29 C28 C25 114(2) . . ?
C25 C28 H28A 108.9 . . ?
C25 C28 H28B 108.9 . . ?
C24 C26 H26A 109.8 . . ?
C24 C26 H26B 109.8 . . ?
C24 C26 C27 109(2) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C34 C39 H39A 109.8 . . ?
C34 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C38 C39 C34 109(2) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C19 C18 H18A 107.9 . . ?
C19 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C17 C18 C19 118(2) . . ?
C17 C18 H18A 107.9 . . ?
C17 C18 H18B 107.9 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.5(18) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
N11 C23 C24 108.9(16) . . ?
N11 C23 H23A 109.9 . . ?
N11 C23 H23B 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 C34 109.1(18) . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
N21 C51 N20 108(2) . . ?
N21 C51 H51 125.8 . . ?
N20 C51 H51 125.8 . . ?
C28 C29 H29 105.9 . . ?
C28 C29 C27 106(2) . . ?
C27 C29 H29 105.9 . . ?
C30 C29 C28 115(2) . . ?
C30 C29 H29 105.9 . . ?
C30 C29 C27 118(2) . . ?
C7 C8 H8 107.7 . . ?
C10 C8 H8 107.7 . . ?
C10 C8 C7 111(2) . . ?
C9 C8 H8 107.7 . . ?
C9 C8 C7 108(2) . . ?
C9 C8 C10 115(2) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 113(2) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C6 C7 C8 113.6(19) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C29 C27 C26 113(2) . . ?
C29 C27 H27A 108.9 . . ?
C29 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N7 C13 H13A 108.3 . . ?
N7 C13 H13B 108.3 . . ?
C14 C13 N7 115.8(19) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N17 C41 H41 126.0 . . ?
N17 C41 N19 108.0 . . ?
N19 C41 H41 126.0 . . ?
N19 C41 H41A 130.7 . . ?
N19 C41 N17A 98.5(8) . . ?
N17A C41 H41A 130.7 . . ?
C41 N17 Cu3 131.6(9) . . ?
C41 N17 N18 108.0 . . ?
N18 N17 Cu3 119.6(8) . . ?
N17 N18 Cu4 121.4(8) . . ?
C42 N18 Cu4 130.2(8) . . ?
C42 N18 N17 108.0 . . ?
N17A N18 Cu4 110.4(14) . . ?
N17A N18 C42 116.1(13) . . ?
N18 C42 H42 126.0 . . ?
N18 C42 N19 108.0 . . ?
N19 C42 H42 126.0 . . ?
C41 N19 C42 108.0 . . ?
C43 N19 C41 125.5(17) . . ?
C43 N19 C42 126.5(17) . . ?
C5 C4 H4C 109.9 . . ?
C5 C4 H4D 109.9 . . ?
C5 C4 C9 108.7(19) . . ?
H4C C4 H4D 108.3 . . ?
C9 C4 H4C 109.9 . . ?
C9 C4 H4D 109.9 . . ?
C50 C47 H47 108.1 . . ?
C50 C47 C48 107(2) . . ?
C46 C47 H47 108.1 . . ?
C46 C47 C50 117(3) . . ?
C46 C47 C48 108(3) . . ?
C48 C47 H47 108.1 . . ?
N4 C10 H10A 108.0 . . ?
N4 C10 H10B 108.0 . . ?
C8 C10 N4 117(2) . . ?
C8 C10 H10A 108.0 . . ?
C8 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
N20 C50 C47 111(2) . . ?
N20 C50 H50A 109.5 . . ?
N20 C50 H50B 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
N19 C43 H43A 110.3 . . ?
N19 C43 H43B 110.3 . . ?
N19 C43 C44 107(2) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.3 . . ?
C44 C43 H43B 110.3 . . ?
C24 C25 C28 110.2(19) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C28 C25 H25A 109.6 . . ?
C28 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
H16C C16 H16D 107.9 . . ?
C17 C16 H16C 109.2 . . ?
C17 C16 H16D 109.2 . . ?
C15 C16 H16C 109.2 . . ?
C15 C16 H16D 109.2 . . ?
C15 C16 C17 112(2) . . ?
C20 C17 C16 103(2) . . ?
C20 C17 H17 106.5 . . ?
C18 C17 C20 118(2) . . ?
C18 C17 C16 115(2) . . ?
C18 C17 H17 106.5 . . ?
C16 C17 H17 106.5 . . ?
C36 C37 H37 83.9 . . ?
C38 C37 C36 114(2) . . ?
C38 C37 H37 83.9 . . ?
C40 C37 C36 114(3) . . ?
C40 C37 H37 93.3 . . ?
C40 C37 C38 132(3) . . ?
C43 C44 H44 90.5 . . ?
C43 C44 C45 107(2) . . ?
C49 C44 C43 143(3) . . ?
C49 C44 H44 90.5 . . ?
C49 C44 C45 110(2) . . ?
C45 C44 H44 90.5 . . ?
N12 C30 H30A 108.5 . . ?
N12 C30 H30B 108.5 . . ?
C29 C30 N12 115(2) . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C8 C9 C4 117(2) . . ?
C8 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
C4 C9 H9A 108.0 . . ?
C4 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C14 C15 C16 99(2) . . ?
C14 C15 H15A 111.9 . . ?
C14 C15 H15B 111.9 . . ?
C16 C15 H15A 111.9 . . ?
C16 C15 H15B 111.9 . . ?
H15A C15 H15B 109.6 . . ?
N22 C52 H52 127.6 . . ?
N20 C52 N22 105(2) . . ?
N20 C52 H52 127.6 . . ?
C44 C49 H49A 111.2 . . ?
C44 C49 H49B 111.2 . . ?
C44 C49 C48 103(3) . . ?
H49A C49 H49B 109.2 . . ?
C48 C49 H49A 111.2 . . ?
C48 C49 H49B 111.2 . . ?
C39 C38 H38A 108.2 . . ?
C39 C38 H38B 108.2 . . ?
C37 C38 C39 117(2) . . ?
C37 C38 H38A 108.2 . . ?
C37 C38 H38B 108.2 . . ?
H38A C38 H38B 107.3 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C47 C46 C45 113(3) . . ?
H46A C46 H46B 107.8 . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
N16 C40 H40A 85.5 . . ?
N16 C40 H40B 104.0 . . ?
C37 C40 N16 126(3) . . ?
C37 C40 H40A 127.9 . . ?
C37 C40 H40B 105.9 . . ?
H40A C40 H40B 104.6 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C49 C48 C47 111(3) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C44 C45 H45A 110.0 . . ?
C44 C45 H45B 110.0 . . ?
C46 C45 C44 108(3) . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
H1WA O1W H1WB 121.2 . . ?
O15 Mo5A Mo8 89.4(4) 2_766 . ?
O15 Mo5A O018 71.4(5) 2_766 . ?
O018 Mo5A Mo8 48.2(3) . . ?
O17 Mo5A Mo8 31.7(4) . . ?
O17 Mo5A O15 87.4(6) . 2_766 ?
O17 Mo5A O018 77.1(6) . . ?
O26 Mo5A Mo8 89.5(6) . . ?
O26 Mo5A O15 159.9(9) . 2_766 ?
O26 Mo5A O018 93.1(7) . . ?
O26 Mo5A O17 102.0(9) . . ?
O18 Mo5A Mo8 137.7(8) . . ?
O18 Mo5A O15 91.9(8) . 2_766 ?
O18 Mo5A O018 162.9(9) . . ?
O18 Mo5A O17 106.1(9) . . ?
O18 Mo5A O26 102.4(9) . . ?
C41 N17A Cu3 101.6(11) . . ?
N18 N17A Cu3 119.2(16) . . ?
N18 N17A C41 95.1(14) . . ?
O15 Mo6A Mo7 36.6(4) . . ?
O15 Mo6A O018 79.8(6) . . ?
O15 Mo6A O018 75.3(6) . 2_766 ?
O018 Mo6A Mo7 48.2(4) . . ?
O018 Mo6A Mo7 85.7(4) 2_766 . ?
O018 Mo6A O018 74.2(6) . 2_766 ?
O19 Mo6A Mo7 129.1(7) . . ?
O19 Mo6A O15 92.5(8) . . ?
O19 Mo6A O018 75.3(6) . 2_766 ?
O19 Mo6A O018 149.5(8) . . ?
O25 Mo6A Mo7 96.0(7) . . ?
O25 Mo6A O15 105.7(9) . . ?
O25 Mo6A O018 178.2(8) . 2_766 ?
O25 Mo6A O018 107.4(8) . . ?
O25 Mo6A O19 103.1(8) . . ?
O32 Mo Mo14 37.8(5) . . ?
O32 Mo O35 80.9(8) . . ?
O32 Mo O43 77.8(8) . . ?
O32 Mo O42 150.4(13) . . ?
O35 Mo Mo14 47.3(4) . . ?
O35 Mo O43 76.0(8) . . ?
O43 Mo Mo14 87.2(6) . . ?
O44 Mo Mo14 133.7(10) . . ?
O44 Mo O32 96.0(11) . . ?
O44 Mo O35 153.6(12) . . ?
O44 Mo O43 77.7(8) . . ?
O44 Mo O42 91.5(8) . . ?
O33 Mo Mo14 93.9(8) . . ?
O33 Mo O32 104.5(10) . . ?
O33 Mo O35 103.0(11) . . ?
O33 Mo O43 177.4(13) . . ?
O33 Mo O44 103.1(13) . . ?
O33 Mo O42 101.6(11) . . ?
O42 Mo Mo14 127.0(10) . . ?
O42 Mo O35 79.8(9) . . ?
O42 Mo O43 75.9(7) . . ?
O35 Mo17 O40 71.7(4) . . ?
O35 Mo17 Mo9A 51.4(4) . . ?
O40 Mo17 Mo9A 90.4(4) . . ?
O38 Mo17 O35 81.8(5) . . ?
O38 Mo17 O40 86.2(5) . . ?
O38 Mo17 O42 147.6(5) . . ?
O38 Mo17 O39 106.8(6) . . ?
O38 Mo17 Mo9A 34.1(4) . . ?
O42 Mo17 O35 71.2(4) . . ?
O42 Mo17 O40 68.7(4) . . ?
O42 Mo17 Mo9A 122.6(4) . . ?
O36 Mo17 O35 93.0(5) . . ?
O36 Mo17 O40 157.5(5) . . ?
O36 Mo17 O38 108.4(6) . . ?
O36 Mo17 O42 91.0(5) . . ?
O36 Mo17 O39 103.7(6) . . ?
O36 Mo17 Mo9A 92.7(5) . . ?
O39 Mo17 O35 157.3(5) . . ?
O39 Mo17 O40 87.6(5) . . ?
O39 Mo17 O42 92.9(5) . . ?
O39 Mo17 Mo9A 140.8(5) . . ?
O29 Mo9A O35 72.6(6) . . ?
O29 Mo9A O37 78.0(6) . . ?
O29 Mo9A O38 140.9(9) . . ?
O29 Mo9A Mo17 118.5(7) . . ?
O35 Mo9A Mo17 45.9(3) . . ?
O37 Mo9A O35 67.6(5) . . ?
O37 Mo9A Mo17 78.1(4) . . ?
O38 Mo9A O35 71.7(6) . . ?
O38 Mo9A O37 74.0(6) . . ?
O38 Mo9A Mo17 28.8(4) . . ?
O28 Mo9A O29 102.7(9) . . ?
O28 Mo9A O35 94.5(8) . . ?
O28 Mo9A O37 161.3(9) . . ?
O28 Mo9A O38 95.6(7) . . ?
O28 Mo9A O27 106.3(10) . . ?
O28 Mo9A Mo17 85.4(6) . . ?
O27 Mo9A O29 106.7(8) . . ?
O27 Mo9A O35 158.6(9) . . ?
O27 Mo9A O37 91.1(8) . . ?
O27 Mo9A O38 100.7(8) . . ?
O27 Mo9A Mo17 129.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1970224'
loop_
_audit_author_name
_audit_author_address
wangchen
;The Cambridge Crystallographic date centre
China
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2020-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H16 Co Mo2 N4 O7'
_chemical_formula_sum            'C11 H16 Co Mo2 N4 O7'
_chemical_formula_weight         567.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.9915(14)
_cell_length_b                   6.5556(3)
_cell_length_c                   23.9045(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.101(2)
_cell_angle_gamma                90
_cell_volume                     3314.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1976
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0563 before and 0.0303 after correction.
The Ratio of minimum to maximum transmission is 0.8780.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.003
_diffrn_reflns_theta_min         1.852
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2823
_reflns_number_total             3999
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+2.0219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-H4
 0.807 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b)
3.b Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C1(H1a,H1b,H1c), C7(H7a,H7b,H7c), C5(H5a,H5b,H5c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.81266(2) 0.36186(5) 0.48919(2) 0.01258(9) Uani 1 1 d . . . . .
Mo2 Mo 0.73856(2) 0.85816(5) 0.43284(2) 0.01330(9) Uani 1 1 d . . . . .
Co1 Co 0.67084(2) 0.37285(8) 0.38992(2) 0.01428(12) Uani 1 1 d . . . . .
O7 O 0.67998(12) 1.0735(4) 0.42297(11) 0.0141(6) Uani 1 1 d . . . . .
O5 O 0.79701(12) 0.6726(4) 0.49199(11) 0.0145(6) Uani 1 1 d . . . . .
O1 O 0.79413(12) 0.0979(4) 0.50816(12) 0.0155(6) Uani 1 1 d . . . . .
O2 O 0.76790(12) 0.3611(4) 0.41126(11) 0.0170(6) Uani 1 1 d . . . . .
O3 O 0.68546(13) 0.6817(4) 0.38701(12) 0.0207(7) Uani 1 1 d . . . . .
O4 O 0.88898(13) 0.3625(4) 0.49717(13) 0.0231(7) Uani 1 1 d . . . . .
O6 O 0.77820(13) 0.9353(4) 0.38953(12) 0.0218(7) Uani 1 1 d . . . . .
N3 N 0.41756(15) 0.4198(5) 0.11011(15) 0.0197(8) Uani 1 1 d . . . . .
N4 N 0.42671(17) 0.5824(6) 0.08012(17) 0.0227(8) Uani 1 1 d D . . . .
N2 N 0.65341(16) 0.3258(5) 0.29966(15) 0.0207(8) Uani 1 1 d . . . . .
N1 N 0.68066(18) 0.1663(6) 0.28259(16) 0.0240(9) Uani 1 1 d . . . . .
C4 C 0.66248(19) 0.1602(7) 0.22162(18) 0.0230(10) Uani 1 1 d . . . . .
C10 C 0.47269(19) 0.3187(6) 0.13104(18) 0.0194(9) Uani 1 1 d . . . . .
C8 C 0.4852(2) 0.5877(7) 0.08120(19) 0.0231(10) Uani 1 1 d . . . . .
C3 C 0.62134(19) 0.3201(7) 0.19763(18) 0.0220(10) Uani 1 1 d . . . . .
C2 C 0.61802(19) 0.4215(7) 0.24810(18) 0.0213(10) Uani 1 1 d . . . . .
C9 C 0.51728(19) 0.4227(7) 0.11474(18) 0.0248(10) Uani 1 1 d . . . . .
C11 C 0.4785(2) 0.1230(7) 0.1640(2) 0.0372(12) Uani 1 1 d . . . . .
H11A H 0.455515 0.131823 0.189947 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.522233 0.096109 0.188273 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.461400 0.014469 0.135265 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.5852(2) 0.3689(8) 0.13090(19) 0.0338(12) Uani 1 1 d . . . . .
H6A H 0.605802 0.482033 0.119942 0.041 Uiso 1 1 calc R . . . .
H6B H 0.587208 0.251860 0.106916 0.041 Uiso 1 1 calc R . . . .
C1 C 0.5829(2) 0.6125(7) 0.2497(2) 0.0379(13) Uani 1 1 d . . . . .
H1A H 0.589438 0.712937 0.223473 0.057 Uiso 1 1 calc GR . . . .
H1B H 0.598238 0.664060 0.290516 0.057 Uiso 1 1 calc GR . . . .
H1C H 0.538596 0.582995 0.236033 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.5056(2) 0.7548(8) 0.0498(2) 0.0396(13) Uani 1 1 d . . . . .
H7A H 0.519792 0.696123 0.020525 0.059 Uiso 1 1 calc GR . . . .
H7B H 0.539494 0.830863 0.079259 0.059 Uiso 1 1 calc GR . . . .
H7C H 0.470553 0.844171 0.029418 0.059 Uiso 1 1 calc GR . . . .
C5 C 0.6880(3) 0.0004(9) 0.1924(2) 0.0503(16) Uani 1 1 d . . . . .
H5A H 0.732964 0.016387 0.205931 0.075 Uiso 1 1 calc GR . . . .
H5B H 0.668683 0.015058 0.149012 0.075 Uiso 1 1 calc GR . . . .
H5C H 0.678720 -0.132529 0.203630 0.075 Uiso 1 1 calc GR . . . .
H4 H 0.3976(13) 0.652(5) 0.0615(15) 0.007(11) Uiso 1 1 d D . . . .
H1 H 0.709(2) 0.102(6) 0.3073(19) 0.023(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.1546(5) 7_666 ?
Mo1 O7 2.083(2) 7_666 ?
Mo1 O5 2.074(3) . ?
Mo1 O1 1.880(3) . ?
Mo1 O1 2.495(3) 7_656 ?
Mo1 O2 1.739(3) . ?
Mo1 O4 1.689(3) . ?
Mo2 O7 1.901(3) . ?
Mo2 O5 1.948(3) . ?
Mo2 O5 2.257(3) 7_666 ?
Mo2 O1 2.354(3) 1_565 ?
Mo2 O3 1.726(3) . ?
Mo2 O6 1.702(3) . ?
Co1 O7 2.095(3) 1_545 ?
Co1 O1 2.254(3) 7_656 ?
Co1 O2 2.086(3) . ?
Co1 O3 2.058(3) . ?
Co1 N3 2.055(3) 2_655 ?
Co1 N2 2.057(3) . ?
N3 N4 1.346(5) . ?
N3 C10 1.341(5) . ?
N4 C8 1.336(5) . ?
N4 H4 0.787(18) . ?
N2 N1 1.361(5) . ?
N2 C2 1.337(5) . ?
N1 C4 1.350(5) . ?
N1 H1 0.81(4) . ?
C4 C3 1.377(6) . ?
C4 C5 1.500(6) . ?
C10 C9 1.408(6) . ?
C10 C11 1.485(6) . ?
C8 C9 1.376(6) . ?
C8 C7 1.503(6) . ?
C3 C2 1.406(6) . ?
C3 C6 1.516(6) . ?
C2 C1 1.498(6) . ?
C9 C6 1.496(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mo1 Mo2 35.66(7) 7_666 7_666 ?
O7 Mo1 O1 69.17(9) 7_666 7_656 ?
O5 Mo1 Mo2 45.57(7) . 7_666 ?
O5 Mo1 O7 73.40(10) . 7_666 ?
O5 Mo1 O1 73.17(9) . 7_656 ?
O1 Mo1 Mo2 47.49(6) 7_656 7_666 ?
O1 Mo1 Mo2 102.75(8) . 7_666 ?
O1 Mo1 O7 83.14(11) . 7_666 ?
O1 Mo1 O5 146.91(10) . . ?
O1 Mo1 O1 76.87(11) . 7_656 ?
O2 Mo1 Mo2 115.67(9) . 7_666 ?
O2 Mo1 O7 149.34(11) . 7_666 ?
O2 Mo1 O5 90.00(11) . . ?
O2 Mo1 O1 99.26(12) . . ?
O2 Mo1 O1 81.54(10) . 7_656 ?
O4 Mo1 Mo2 122.95(10) . 7_666 ?
O4 Mo1 O7 102.46(12) . 7_666 ?
O4 Mo1 O5 100.34(12) . . ?
O4 Mo1 O1 107.38(13) . . ?
O4 Mo1 O1 170.42(12) . 7_656 ?
O4 Mo1 O2 105.84(13) . . ?
O7 Mo2 Mo1 39.70(8) . 7_666 ?
O7 Mo2 O5 143.84(11) . . ?
O7 Mo2 O5 72.83(10) . 7_666 ?
O7 Mo2 O1 75.20(10) . 1_565 ?
O5 Mo2 Mo1 104.22(8) . 7_666 ?
O5 Mo2 Mo1 41.03(6) 7_666 7_666 ?
O5 Mo2 O5 74.25(11) . 7_666 ?
O5 Mo2 O1 81.30(10) . 1_565 ?
O5 Mo2 O1 73.03(9) 7_666 1_565 ?
O1 Mo2 Mo1 51.39(6) 1_565 7_666 ?
O3 Mo2 Mo1 115.46(9) . 7_666 ?
O3 Mo2 O7 97.41(12) . . ?
O3 Mo2 O5 99.03(12) . . ?
O3 Mo2 O5 93.35(11) . 7_666 ?
O3 Mo2 O1 165.84(11) . 1_565 ?
O6 Mo2 Mo1 126.84(9) . 7_666 ?
O6 Mo2 O7 103.08(12) . . ?
O6 Mo2 O5 163.45(12) . 7_666 ?
O6 Mo2 O5 104.19(12) . . ?
O6 Mo2 O1 90.42(12) . 1_565 ?
O6 Mo2 O3 103.13(13) . . ?
O7 Co1 O1 74.43(10) 1_545 7_656 ?
O2 Co1 O7 86.21(10) . 1_545 ?
O2 Co1 O1 81.06(10) . 7_656 ?
O3 Co1 O7 160.17(11) . 1_545 ?
O3 Co1 O1 87.65(10) . 7_656 ?
O3 Co1 O2 82.60(11) . . ?
N3 Co1 O7 95.36(12) 2_655 1_545 ?
N3 Co1 O1 85.50(11) 2_655 7_656 ?
N3 Co1 O2 165.53(12) 2_655 . ?
N3 Co1 O3 91.55(13) 2_655 . ?
N3 Co1 N2 103.67(13) 2_655 . ?
N2 Co1 O7 101.80(12) . 1_545 ?
N2 Co1 O1 170.48(12) . 7_656 ?
N2 Co1 O2 90.03(12) . . ?
N2 Co1 O3 94.55(12) . . ?
Mo1 O7 Co1 98.41(11) 7_666 1_565 ?
Mo2 O7 Mo1 104.63(11) . 7_666 ?
Mo2 O7 Co1 134.75(13) . 1_565 ?
Mo1 O5 Mo2 93.41(10) . 7_666 ?
Mo2 O5 Mo1 131.98(13) . . ?
Mo2 O5 Mo2 105.75(11) . 7_666 ?
Mo1 O1 Mo1 103.13(11) . 7_656 ?
Mo1 O1 Mo2 122.46(12) . 1_545 ?
Mo1 O1 Co1 99.42(11) . 7_656 ?
Mo2 O1 Mo1 81.12(8) 1_545 7_656 ?
Co1 O1 Mo1 84.34(8) 7_656 7_656 ?
Co1 O1 Mo2 137.74(12) 7_656 1_545 ?
Mo1 O2 Co1 112.86(13) . . ?
Mo2 O3 Co1 136.23(16) . . ?
N4 N3 Co1 118.7(3) . 2_655 ?
C10 N3 Co1 135.7(3) . 2_655 ?
C10 N3 N4 105.5(3) . . ?
N3 N4 H4 119(3) . . ?
C8 N4 N3 112.1(4) . . ?
C8 N4 H4 128(3) . . ?
N1 N2 Co1 120.4(3) . . ?
C2 N2 Co1 133.9(3) . . ?
C2 N2 N1 105.6(3) . . ?
N2 N1 H1 121(3) . . ?
C4 N1 N2 111.3(4) . . ?
C4 N1 H1 126(3) . . ?
N1 C4 C3 107.3(4) . . ?
N1 C4 C5 120.7(4) . . ?
C3 C4 C5 131.9(4) . . ?
N3 C10 C9 110.0(4) . . ?
N3 C10 C11 120.0(4) . . ?
C9 C10 C11 130.0(4) . . ?
N4 C8 C9 107.2(4) . . ?
N4 C8 C7 121.2(4) . . ?
C9 C8 C7 131.6(4) . . ?
C4 C3 C2 105.2(4) . . ?
C4 C3 C6 127.1(4) . . ?
C2 C3 C6 127.7(4) . . ?
N2 C2 C3 110.5(4) . . ?
N2 C2 C1 120.5(4) . . ?
C3 C2 C1 128.9(4) . . ?
C10 C9 C6 127.9(4) . . ?
C8 C9 C10 105.1(4) . . ?
C8 C9 C6 127.0(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C6 H6A 108.7 . . ?
C3 C6 H6B 108.7 . . ?
C9 C6 C3 114.1(4) . . ?
C9 C6 H6A 108.7 . . ?
C9 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1970223'
loop_
_audit_author_name
_audit_author_address
wangchen
;The Cambridge Crystallographic date centre
China
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H8 Co Mo2 N2 O7 S2'
_chemical_formula_sum            'C8 H8 Co Mo2 N2 O7 S2'
_chemical_formula_weight         559.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8937(4)
_cell_length_b                   10.3196(6)
_cell_length_c                   10.7735(6)
_cell_angle_alpha                107.6750(10)
_cell_angle_beta                 103.8860(10)
_cell_angle_gamma                103.5390(10)
_cell_volume                     668.73(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1731
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      56.662
_cell_measurement_theta_min      4.212
_shelx_estimated_absorpt_T_max   0.7457
_shelx_estimated_absorpt_T_min   0.6550
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0417 before and 0.0269 after correction.
The Ratio of minimum to maximum transmission is 0.8784.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.777
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2751
_reflns_number_total             3315
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+0.5148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C8(H8a,H8b,H8c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.65445(5) 0.63708(3) 0.97516(3) 0.01295(9) Uani 1 1 d . . . . .
Mo2 Mo 1.02572(5) 0.46414(3) 0.84522(3) 0.01271(9) Uani 1 1 d . . . . .
Co1 Co 0.46648(8) 0.31820(5) 0.75151(5) 0.01520(12) Uani 1 1 d . . . . .
S1 S 0.41946(16) -0.15394(11) 0.69841(12) 0.0273(2) Uani 1 1 d . . . . .
S2 S 0.07185(16) 0.13647(14) 0.28510(11) 0.0331(3) Uani 1 1 d . . . . .
O4 O 0.9312(4) 0.5921(3) 0.9795(2) 0.0135(5) Uani 1 1 d . . . . .
O2 O 0.4184(4) 0.6078(3) 1.0301(2) 0.0148(5) Uani 1 1 d . . . . .
O7 O 1.1907(4) 0.3420(3) 0.8205(2) 0.0157(5) Uani 1 1 d . . . . .
O3 O 0.5450(4) 0.5395(3) 0.7965(3) 0.0184(5) Uani 1 1 d . . . . .
O6 O 0.7745(4) 0.3534(3) 0.7319(3) 0.0215(6) Uani 1 1 d . . . . .
O5 O 1.1137(4) 0.5822(3) 0.7748(3) 0.0220(6) Uani 1 1 d . . . . .
O1 O 0.7335(4) 0.8126(3) 0.9968(3) 0.0253(6) Uani 1 1 d . . . . .
N2 N 0.2845(5) 0.2213(4) 0.5402(3) 0.0197(7) Uani 1 1 d . . . . .
N1 N 0.4361(5) 0.0999(3) 0.7128(3) 0.0174(7) Uani 1 1 d . . . . .
C4 C 0.3118(6) 0.0064(4) 0.5797(4) 0.0201(8) Uani 1 1 d . . . . .
C2 C 0.5105(6) 0.0294(4) 0.7875(4) 0.0194(8) Uani 1 1 d . . . . .
C5 C 0.2339(6) 0.0721(4) 0.4841(4) 0.0205(8) Uani 1 1 d . . . . .
C1 C 0.6674(6) 0.0970(4) 0.9292(4) 0.0227(8) Uani 1 1 d . . . . .
H1A H 0.604630 0.142976 0.992730 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.788614 0.167439 0.931622 0.034 Uiso 1 1 calc GR . . . .
H1C H 0.710562 0.024262 0.955157 0.034 Uiso 1 1 calc GR . . . .
C6 C 0.1163(6) 0.0090(5) 0.3468(4) 0.0298(10) Uani 1 1 d . . . . .
H6 H 0.067531 -0.089494 0.294579 0.036 Uiso 1 1 calc R . . . .
C3 C 0.2848(6) -0.1345(4) 0.5543(5) 0.0287(10) Uani 1 1 d . . . . .
H3 H 0.204169 -0.209976 0.470037 0.034 Uiso 1 1 calc R . . . .
C7 C 0.2080(6) 0.2703(5) 0.4463(4) 0.0248(9) Uani 1 1 d . . . . .
C8 C 0.2276(7) 0.4227(5) 0.4755(5) 0.0369(12) Uani 1 1 d . . . . .
H8A H 0.295235 0.455736 0.417375 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.311025 0.479574 0.570767 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.089270 0.431992 0.457425 0.055 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo2 3.1551(4) 2_767 ?
Mo1 O4 2.060(2) . ?
Mo1 O2 1.852(2) . ?
Mo1 O2 2.439(2) 2_667 ?
Mo1 O7 2.123(2) 2_767 ?
Mo1 O3 1.749(3) . ?
Mo1 O1 1.688(3) . ?
Mo2 O4 1.989(2) . ?
Mo2 O4 2.113(2) 2_767 ?
Mo2 O7 1.888(3) . ?
Mo2 O6 1.734(3) . ?
Mo2 O5 1.692(3) . ?
Co1 O2 2.116(2) 2_667 ?
Co1 O7 2.239(2) 1_455 ?
Co1 O3 2.090(3) . ?
Co1 O6 2.142(3) . ?
Co1 N2 2.101(3) . ?
Co1 N1 2.111(3) . ?
S1 C2 1.717(4) . ?
S1 C3 1.702(5) . ?
S2 C6 1.699(5) . ?
S2 C7 1.720(4) . ?
N2 C5 1.392(5) . ?
N2 C7 1.318(5) . ?
N1 C4 1.380(5) . ?
N1 C2 1.331(5) . ?
C4 C5 1.463(6) . ?
C4 C3 1.353(6) . ?
C2 C1 1.482(5) . ?
C5 C6 1.364(5) . ?
C7 C8 1.472(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 Mo2 41.53(6) . 2_767 ?
O4 Mo1 O2 74.45(9) . 2_667 ?
O4 Mo1 O7 72.06(9) . 2_767 ?
O2 Mo1 Mo2 55.71(6) 2_667 2_767 ?
O2 Mo1 Mo2 105.50(7) . 2_767 ?
O2 Mo1 O4 145.49(10) . . ?
O2 Mo1 O2 76.61(11) . 2_667 ?
O2 Mo1 O7 82.26(10) . 2_767 ?
O7 Mo1 Mo2 35.57(7) 2_767 2_767 ?
O7 Mo1 O2 74.04(9) 2_767 2_667 ?
O3 Mo1 Mo2 118.72(9) . 2_767 ?
O3 Mo1 O4 90.98(11) . . ?
O3 Mo1 O2 80.12(10) . 2_667 ?
O3 Mo1 O2 102.21(11) . . ?
O3 Mo1 O7 152.02(11) . 2_767 ?
O1 Mo1 Mo2 116.86(10) . 2_767 ?
O1 Mo1 O4 100.71(11) . . ?
O1 Mo1 O2 105.90(12) . . ?
O1 Mo1 O2 172.49(12) . 2_667 ?
O1 Mo1 O7 99.12(12) . 2_767 ?
O1 Mo1 O3 105.95(13) . . ?
O4 Mo2 Mo1 105.12(7) . 2_767 ?
O4 Mo2 Mo1 40.25(6) 2_767 2_767 ?
O4 Mo2 O4 72.24(11) . 2_767 ?
O7 Mo2 Mo1 40.86(7) . 2_767 ?
O7 Mo2 O4 145.91(10) . . ?
O7 Mo2 O4 75.68(10) . 2_767 ?
O6 Mo2 Mo1 124.33(9) . 2_767 ?
O6 Mo2 O4 105.84(11) . 2_767 ?
O6 Mo2 O4 96.40(11) . . ?
O6 Mo2 O7 103.19(12) . . ?
O5 Mo2 Mo1 120.63(9) . 2_767 ?
O5 Mo2 O4 97.62(12) . . ?
O5 Mo2 O4 147.44(12) . 2_767 ?
O5 Mo2 O7 103.29(12) . . ?
O5 Mo2 O6 106.01(13) . . ?
O2 Co1 O7 74.01(9) 2_667 1_455 ?
O2 Co1 O6 94.44(10) 2_667 . ?
O3 Co1 O2 81.55(10) . 2_667 ?
O3 Co1 O7 84.47(10) . 1_455 ?
O3 Co1 O6 82.70(10) . . ?
O3 Co1 N2 104.51(12) . . ?
O3 Co1 N1 171.45(11) . . ?
O6 Co1 O7 163.89(10) . 1_455 ?
N2 Co1 O2 166.36(11) . 2_667 ?
N2 Co1 O7 94.20(11) . 1_455 ?
N2 Co1 O6 98.42(11) . . ?
N2 Co1 N1 79.20(13) . . ?
N1 Co1 O2 96.53(11) . 2_667 ?
N1 Co1 O7 103.08(10) . 1_455 ?
N1 Co1 O6 89.16(11) . . ?
C3 S1 C2 90.6(2) . . ?
C6 S2 C7 90.9(2) . . ?
Mo1 O4 Mo2 98.22(10) . 2_767 ?
Mo2 O4 Mo1 135.43(12) . . ?
Mo2 O4 Mo2 107.75(11) . 2_767 ?
Mo1 O2 Mo1 103.39(11) . 2_667 ?
Mo1 O2 Co1 106.34(11) . 2_667 ?
Co1 O2 Mo1 87.66(8) 2_667 2_667 ?
Mo1 O7 Co1 93.55(9) 2_767 1_655 ?
Mo2 O7 Mo1 103.57(11) . 2_767 ?
Mo2 O7 Co1 141.68(13) . 1_655 ?
Mo1 O3 Co1 110.64(12) . . ?
Mo2 O6 Co1 132.79(14) . . ?
C5 N2 Co1 114.2(2) . . ?
C7 N2 Co1 134.3(3) . . ?
C7 N2 C5 111.5(3) . . ?
C4 N1 Co1 114.2(2) . . ?
C2 N1 Co1 134.8(3) . . ?
C2 N1 C4 111.0(3) . . ?
N1 C4 C5 116.3(3) . . ?
C3 C4 N1 115.0(4) . . ?
C3 C4 C5 128.7(4) . . ?
N1 C2 S1 113.0(3) . . ?
N1 C2 C1 125.6(3) . . ?
C1 C2 S1 121.3(3) . . ?
N2 C5 C4 116.0(3) . . ?
C6 C5 N2 114.3(4) . . ?
C6 C5 C4 129.6(4) . . ?
C5 C6 S2 110.2(4) . . ?
C4 C3 S1 110.3(3) . . ?
N2 C7 S2 113.1(3) . . ?
N2 C7 C8 124.2(4) . . ?
C8 C7 S2 122.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_sx
_database_code_depnum_ccdc_archive 'CCDC 1948993'
loop_
_audit_author_name
_audit_author_address
wangchen
;The Cambridge Crystallographic date centre
China
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H75 Cu4 N14 O6, 2(Mo8 O26), C'
_chemical_formula_sum            'C40 H75 Cu4 Mo16 N14 O58'
_chemical_formula_weight         3469.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5307(9)
_cell_length_b                   13.3559(11)
_cell_length_c                   16.5856(14)
_cell_angle_alpha                70.272(2)
_cell_angle_beta                 72.712(2)
_cell_angle_gamma                78.094(2)
_cell_volume                     2279.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0517 before and 0.0301 after correction.
The Ratio of minimum to maximum transmission is 0.8809.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1665
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16778
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.235
_diffrn_reflns_theta_min         1.631
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7132
_reflns_number_total             11138
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.536
_refine_diff_density_min         -2.391
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11138
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+9.8232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1930
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C8-C7 = C7-C6
 1.5 with sigma of 0.02
 C6-C8
 2.5 with sigma of 0.02
 C7-C4
 3 with sigma of 0.02
 O2W-H2Wb
 0.695 with sigma of 0.02
 O2W-H2Wa
 0.7 with sigma of 0.02
 C7-C10
 1.5 with sigma of 0.02
 O1W-H1Wb
 0.71 with sigma of 0.02
 C20-C17
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C17, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C19
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N4: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C8 \\sim C9: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O18A) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O25) \\sim Ueq, Uanis(O25A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Cu3) \\sim Ueq, Uanis(Cu3A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O18A) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O26A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: Cu3(0.25) Mo3(0.5) O18(0.5) O26(0.5) O25(0.5) H19a(0.5) H19b(0.5)
 H3Wa(0.5) H3Wb(0.5) C10(0.5) H10a(0.5) H10b(0.5) H10c(0.5) C10A(0.5) Mo3A(0.5)
 O18A(0.5) O26A(0.5) O25A(0.5) Cu3A(0.25)
7.a Everything fixed:
 H1Wa, H1Wb, H2Wa, H2Wb, H3Wa, H3Wb, H4a, H4b
7.b Ternary CH refined with riding coordinates:
 C4(H4), C14(H14), C17(H17), C7(H7)
7.c Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C13(H13a,H13b), C15(H15a,H15b), C19(H19a,H19b), C9(H9a,H9b),
 C5(H5a,H5b), C18(H18a,H18b), C16(H16a,H16b), C8(H8a,H8b), C6(H6a,H6b),
 C20(H20a,H20b)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12)
7.e Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H1WA H -0.608710 0.183480 0.942310 0.047 Uiso 1 1 d . . . . .
H1WB H -0.496040 0.174230 0.914010 0.121 Uiso 1 1 d D . . . .
H2WA H -0.429920 0.315660 1.065790 0.104 Uiso 1 1 d D . . . .
H2WB H -0.541960 0.355020 1.078110 0.132 Uiso 1 1 d D . . . .
Mo8 Mo 0.10006(6) 0.09616(5) 0.92525(5) 0.02732(17) Uani 1 1 d . . . . .
Mo5 Mo -0.17864(7) 0.13105(6) 0.90764(5) 0.03118(18) Uani 1 1 d . . . . .
Mo7 Mo 0.14048(7) -0.13596(6) 0.89668(5) 0.03191(19) Uani 1 1 d . . . . .
Mo6 Mo -0.13869(7) -0.10382(6) 0.87784(6) 0.03429(19) Uani 1 1 d . . . . .
Cu3 Cu -0.500000 0.500000 1.000000 0.0145(19) Uani 0.5 2 d S TU P A 1
Mo4 Mo -0.36378(10) 0.41197(8) 0.47573(7) 0.0531(3) Uani 1 1 d . . . . .
Cu1 Cu -0.500000 0.000000 1.000000 0.0294(3) Uani 1 2 d S T P . .
Cu2 Cu -0.53299(10) 0.24935(7) 1.01247(7) 0.0319(3) Uani 1 1 d . . . . .
Mo2 Mo -0.47957(12) 0.62809(10) 0.65770(9) 0.0732(4) Uani 1 1 d . . . . .
Mo1 Mo -0.50579(15) 0.37853(9) 0.67909(8) 0.0795(4) Uani 1 1 d . . . . .
Mo3 Mo -0.3279(8) 0.6440(6) 0.4613(5) 0.0532(11) Uani 0.5 1 d . . . B 1
O12 O 0.2015(5) -0.0410(4) 0.9422(4) 0.0308(13) Uani 1 1 d . . . . .
O4 O -0.0591(5) 0.1777(4) 0.9503(4) 0.0312(13) Uani 1 1 d . . . . .
O1W O -0.5484(5) 0.1503(4) 0.9565(4) 0.0309(13) Uani 1 1 d D . . . .
O2 O -0.2503(5) 0.0157(5) 0.9100(4) 0.0350(14) Uani 1 1 d . . . . .
O7 O -0.0193(5) -0.0092(4) 0.9237(4) 0.0284(12) Uani 1 1 d . . . . .
O10 O 0.0067(6) -0.1975(5) 0.8980(4) 0.0378(14) Uani 1 1 d . . . . .
O2W O -0.4815(6) 0.3481(4) 1.0524(4) 0.0406(16) Uani 1 1 d D . . . .
N5 N -0.5072(6) -0.1258(5) 0.8885(4) 0.0264(14) Uani 1 1 d . . . . .
O5 O 0.1765(5) 0.1569(5) 0.9705(4) 0.0369(14) Uani 1 1 d . . . . .
N6 N -0.5076(6) -0.0247(5) 0.8900(5) 0.0293(15) Uani 1 1 d . . . . .
O3 O -0.1150(6) 0.1829(6) 0.7956(5) 0.0466(17) Uani 1 1 d . . . . .
O11 O 0.1902(6) -0.0706(6) 0.7861(4) 0.0480(17) Uani 1 1 d . . . . .
O13 O 0.2466(6) -0.2444(5) 0.9170(5) 0.0481(18) Uani 1 1 d . . . . .
O1 O -0.3037(6) 0.2194(5) 0.9315(5) 0.0424(15) Uani 1 1 d . . . . .
O6 O 0.1465(6) 0.1504(6) 0.8144(4) 0.0467(17) Uani 1 1 d . . . . .
N1 N -0.6316(7) 0.3727(5) 0.9478(5) 0.0352(17) Uani 1 1 d . . . . .
O9 O -0.2337(6) -0.1870(6) 0.8821(5) 0.0468(17) Uani 1 1 d . . . . .
O21 O -0.6424(7) 0.6566(6) 0.5995(5) 0.0567(19) Uani 1 1 d . . . . .
N2 N -0.6167(8) 0.4761(5) 0.9413(6) 0.041(2) Uani 1 1 d . . . . .
O8 O -0.0862(6) -0.0410(6) 0.7684(5) 0.0500(17) Uani 1 1 d . . . . .
O17 O -0.5577(7) 0.4806(6) 0.4458(5) 0.058(2) Uani 1 1 d . . . . .
O19 O -0.3341(8) 0.5497(6) 0.3896(6) 0.064(2) Uani 1 1 d . . . . .
O16 O -0.4711(9) 0.3237(6) 0.5770(6) 0.075(3) Uani 1 1 d . . . . .
N7 N -0.5043(9) -0.0214(6) 0.7573(5) 0.048(2) Uani 1 1 d . . . . .
O24 O -0.4222(9) 0.7200(7) 0.5425(7) 0.084(3) Uani 1 1 d . . . . .
O20 O -0.5538(10) 0.4980(7) 0.7230(6) 0.080(3) Uani 1 1 d . . . . .
C1 C -0.5077(9) -0.1205(7) 0.8080(6) 0.039(2) Uani 1 1 d . . . . .
H1 H -0.510151 -0.178566 0.789816 0.047 Uiso 1 1 calc R . . . .
N3 N -0.7488(9) 0.4874(7) 0.8691(8) 0.065(3) Uani 1 1 d . . . . .
C2 C -0.5071(10) 0.0382(7) 0.8098(7) 0.048(2) Uani 1 1 d . . . . .
H2 H -0.508473 0.112308 0.791730 0.057 Uiso 1 1 calc R . . . .
C11 C -0.7114(10) 0.3816(7) 0.9049(8) 0.050(3) Uani 1 1 d . . . . .
H11 H -0.739392 0.324552 0.899021 0.060 Uiso 1 1 calc R . . . .
O23 O -0.5488(11) 0.7133(8) 0.7179(7) 0.093(3) Uani 1 1 d . . . . .
C12 C -0.6855(11) 0.5410(7) 0.8933(9) 0.064(4) Uani 1 1 d . . . . .
H12 H -0.690794 0.615265 0.877467 0.077 Uiso 1 1 calc R . . . .
O18 O -0.2273(12) 0.3780(12) 0.5031(9) 0.038(3) Uani 0.5 1 d . U . B 1
O26 O -0.2839(14) 0.7549(12) 0.3756(10) 0.048(4) Uani 0.5 1 d . U . B 1
O14 O -0.6038(11) 0.2895(9) 0.7573(8) 0.105(4) Uani 1 1 d . U . . .
C3 C -0.4887(14) 0.0176(12) 0.6597(8) 0.079(4) Uani 1 1 d . . . . .
H3A H -0.532222 -0.024690 0.643596 0.095 Uiso 1 1 calc R . . . .
H3B H -0.526180 0.091235 0.643799 0.095 Uiso 1 1 calc R . . . .
C13 C -0.8205(13) 0.5379(11) 0.8003(10) 0.081(4) Uani 1 1 d . . . . .
H13A H -0.786825 0.602947 0.760502 0.097 Uiso 1 1 calc R . . . .
H13B H -0.810827 0.489339 0.765888 0.097 Uiso 1 1 calc R . . . .
O25 O -0.208(2) 0.627(2) 0.4652(17) 0.096(7) Uani 0.5 1 d . U . B 1
O15 O -0.3721(12) 0.3335(10) 0.7020(9) 0.118(4) Uani 1 1 d . U . . .
O22 O -0.3452(12) 0.5790(13) 0.6860(10) 0.136(5) Uani 1 1 d . . . . .
C4 C -0.3602(14) 0.0126(12) 0.6076(7) 0.077(4) Uani 1 1 d D . . . .
H4 H -0.320787 0.061673 0.620594 0.092 Uiso 1 1 calc R . . . .
C14 C -0.9533(14) 0.5645(14) 0.8377(12) 0.093(5) Uani 1 1 d . U . . .
H14 H -0.961580 0.597495 0.884045 0.112 Uiso 1 1 calc R . . . .
C15 C -1.0112(17) 0.6455(12) 0.7666(13) 0.108(6) Uani 1 1 d . . . . .
H15A H -1.094382 0.669467 0.793937 0.130 Uiso 1 1 calc R . . . .
H15B H -0.966192 0.707404 0.740492 0.130 Uiso 1 1 calc R . . . .
C19 C -1.028(2) 0.4645(19) 0.8799(14) 0.145(9) Uani 1 1 d . U . . .
H19A H -1.112797 0.486154 0.905220 0.174 Uiso 0.5 1 calc R . . C 1
H19B H -0.993755 0.411429 0.926136 0.174 Uiso 0.5 1 calc R . . C 1
O3W O -0.3432(17) 0.4633(14) 0.8798(12) 0.177(7) Uani 1 1 d . U . A 1
H3WA H -0.296530 0.369970 0.877180 0.266 Uiso 0.5 1 d . . . D 1
H3WB H -0.301060 0.527200 0.803180 0.266 Uiso 0.5 1 d . . . E 1
C9 C -0.2905(16) -0.0905(15) 0.6288(11) 0.102(5) Uani 1 1 d . U . . .
H9A H -0.337027 -0.143572 0.629303 0.123 Uiso 1 1 calc R . . . .
H9B H -0.280310 -0.107087 0.688115 0.123 Uiso 1 1 calc R . . . .
C5 C -0.3541(19) 0.0547(14) 0.5082(9) 0.121(7) Uani 1 1 d . . . . .
H5A H -0.408769 0.018149 0.496274 0.145 Uiso 1 1 calc R . . . .
H5B H -0.385149 0.130227 0.494144 0.145 Uiso 1 1 calc R . . . .
C17 C -1.073(2) 0.5013(17) 0.7263(13) 0.122(6) Uani 1 1 d D U . . .
H17 H -1.160510 0.517039 0.751713 0.146 Uiso 1 1 calc R . . . .
C18 C -1.016(2) 0.4161(18) 0.7999(15) 0.133(7) Uani 1 1 d . U . . .
H18A H -0.930885 0.395281 0.775069 0.160 Uiso 1 1 calc R . . . .
H18B H -1.058632 0.352752 0.822692 0.160 Uiso 1 1 calc R . . . .
C16 C -1.013(2) 0.6044(17) 0.6986(14) 0.126(7) Uani 1 1 d . U . . .
H16A H -0.929381 0.591505 0.665804 0.151 Uiso 1 1 calc R . . . .
H16B H -1.055304 0.659656 0.658202 0.151 Uiso 1 1 calc R . . . .
C7 C -0.173(2) -0.0757(17) 0.4675(12) 0.153(8) Uani 1 1 d D U . . .
H7 H -0.246238 -0.109830 0.479266 0.183 Uiso 1 1 calc R . . F .
C8 C -0.164(2) -0.1008(17) 0.5659(12) 0.140(6) Uani 1 1 d D U . . .
H8A H -0.123948 -0.172905 0.585200 0.168 Uiso 1 1 calc R . . . .
H8B H -0.114663 -0.051558 0.568100 0.168 Uiso 1 1 calc R . . . .
C6 C -0.2302(19) 0.0424(15) 0.4468(13) 0.134(7) Uani 1 1 d D U . . .
H6A H -0.176981 0.085654 0.452697 0.160 Uiso 1 1 calc R . . . .
H6B H -0.237769 0.067946 0.386282 0.160 Uiso 1 1 calc R . . . .
C10 C -0.096(4) -0.113(4) 0.390(2) 0.162(18) Uani 0.5 1 d D U . G 1
H10A H -0.125547 -0.174981 0.389884 0.243 Uiso 0.5 1 calc GR . . G 1
H10B H -0.012520 -0.130224 0.393778 0.243 Uiso 0.5 1 calc GR . . G 1
H10C H -0.100978 -0.056659 0.335942 0.243 Uiso 0.5 1 calc GR . . G 1
N4 N -1.153(3) 0.399(2) 0.6618(19) 0.223(11) Uani 1 1 d . U . . .
H4A H -1.139920 0.327050 0.669590 0.268 Uiso 1 1 d . . . . .
H4B H -1.219550 0.381240 0.717810 0.268 Uiso 1 1 d . . . . .
C20 C -1.059(3) 0.466(2) 0.6460(16) 0.169(9) Uani 1 1 d D U . . .
H20A H -1.064608 0.528781 0.595569 0.203 Uiso 1 1 calc R . . . .
H20B H -0.978644 0.426329 0.632575 0.203 Uiso 1 1 calc R . . . .
C10A C -0.9014(13) 0.1105(12) 0.6660(9) 0.018(3) Uani 0.5 1 d . . . H 2
Mo3A Mo -0.3461(9) 0.6666(6) 0.4400(5) 0.0748(17) Uani 0.5 1 d . . . B 2
O18A O -0.244(2) 0.3253(19) 0.5203(15) 0.088(6) Uani 0.5 1 d . U . B 2
O26A O -0.329(2) 0.7790(18) 0.3490(15) 0.088(7) Uani 0.5 1 d . U . B 2
O25A O -0.2015(17) 0.5797(16) 0.5001(13) 0.065(5) Uani 0.5 1 d . U . B 2
Cu3A Cu -0.5141(7) 0.4964(6) 1.0143(5) 0.022(2) Uani 0.25 1 d . U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo8 Mo7 3.2120(10) . ?
Mo8 O12 1.941(6) . ?
Mo8 O4 1.937(6) . ?
Mo8 O7 2.172(5) . ?
Mo8 O7 2.364(6) 2_557 ?
Mo8 O5 1.759(6) . ?
Mo8 O6 1.693(6) . ?
Mo5 O12 2.331(6) 2_557 ?
Mo5 O4 2.004(6) . ?
Mo5 O2 1.878(6) . ?
Mo5 O7 2.343(5) . ?
Mo5 O3 1.732(7) . ?
Mo5 O1 1.704(6) . ?
Mo7 O12 2.001(5) . ?
Mo7 O4 2.341(6) 2_557 ?
Mo7 O7 2.280(5) . ?
Mo7 O10 1.884(6) . ?
Mo7 O11 1.719(7) . ?
Mo7 O13 1.701(6) . ?
Mo6 O2 1.951(6) . ?
Mo6 O7 2.462(5) . ?
Mo6 O10 1.917(6) . ?
Mo6 O5 2.301(7) 2_557 ?
Mo6 O9 1.685(6) . ?
Mo6 O8 1.701(7) . ?
Cu3 H2WB 1.9956 . ?
Cu3 O2W 1.912(5) 2_467 ?
Cu3 O2W 1.912(5) . ?
Cu3 N2 2.007(7) . ?
Cu3 N2 2.007(7) 2_467 ?
Cu3 O3W 2.374(18) 2_467 ?
Cu3 O3W 2.374(19) . ?
Mo4 Mo1 3.2030(17) . ?
Mo4 Mo3 3.131(8) . ?
Mo4 O21 1.759(7) 2_466 ?
Mo4 O17 2.365(8) . ?
Mo4 O17 2.145(8) 2_466 ?
Mo4 O19 1.933(8) . ?
Mo4 O16 1.942(9) . ?
Mo4 O18 1.696(13) . ?
Mo4 O18A 1.78(2) . ?
Cu1 O1W 1.913(5) . ?
Cu1 O1W 1.913(5) 2_457 ?
Cu1 N6 1.990(7) . ?
Cu1 N6 1.990(7) 2_457 ?
Cu2 H1WB 2.0907 . ?
Cu2 H2WB 2.0243 . ?
Cu2 O1W 1.916(5) . ?
Cu2 O2W 1.917(5) . ?
Cu2 N5 1.986(7) 2_457 ?
Cu2 N1 1.979(7) . ?
Mo2 Mo3 3.164(9) . ?
Mo2 O21 2.266(8) . ?
Mo2 O17 2.494(8) 2_466 ?
Mo2 O24 1.896(11) . ?
Mo2 O20 1.928(10) . ?
Mo2 O23 1.687(9) . ?
Mo2 O22 1.691(12) . ?
Mo1 O17 2.324(8) 2_466 ?
Mo1 O19 2.325(9) 2_466 ?
Mo1 O16 1.969(9) . ?
Mo1 O20 1.887(8) . ?
Mo1 O14 1.736(12) . ?
Mo1 O15 1.641(13) . ?
Mo3 O17 2.202(11) 2_466 ?
Mo3 O19 2.026(11) . ?
Mo3 O16 2.498(12) 2_466 ?
Mo3 O24 1.903(13) . ?
Mo3 O26 1.712(17) . ?
Mo3 O25 1.37(3) . ?
O1W H1WA 0.7963 . ?
O1W H1WB 0.7987 . ?
O2W H2WA 0.7061 . ?
O2W H2WB 0.7069 . ?
O2W Cu3A 1.858(9) . ?
O2W Cu3A 1.994(9) 2_467 ?
N5 N6 1.357(8) . ?
N5 C1 1.315(11) . ?
N6 C2 1.311(12) . ?
N1 N2 1.391(9) . ?
N1 C11 1.286(11) . ?
N2 C12 1.280(12) . ?
N2 Cu3A 2.006(10) 2_467 ?
N2 Cu3A 2.036(10) . ?
O17 Mo3A 2.413(11) 2_466 ?
O19 Mo3A 1.968(11) . ?
O16 Mo3A 2.180(13) 2_466 ?
N7 C1 1.308(12) . ?
N7 C2 1.354(12) . ?
N7 C3 1.490(13) . ?
O24 Mo3A 1.960(13) . ?
C1 H1 0.9300 . ?
N3 C11 1.367(12) . ?
N3 C12 1.338(12) . ?
N3 C13 1.500(14) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.478(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.49(2) . ?
C4 H4 0.9800 . ?
C4 C9 1.43(2) . ?
C4 C5 1.536(17) . ?
C14 H14 0.9800 . ?
C14 C15 1.52(2) . ?
C14 C19 1.58(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.42(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.62(3) . ?
O3W H3WA 1.2618 . ?
O3W H3WB 1.2847 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.53(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.50(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.56(3) . ?
C17 C16 1.54(3) . ?
C17 C20 1.509(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.583(16) . ?
C7 C6 1.542(16) . ?
C7 C10 1.505(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N4 H4A 0.9169 . ?
N4 H4B 1.0054 . ?
N4 C20 1.46(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
Mo3A O26A 1.73(2) . ?
Mo3A O25A 2.13(2) . ?
Cu3A H2WB 1.8678 . ?
Cu3A Cu3A 0.480(16) 2_467 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Mo8 Mo7 36.07(16) . . ?
O12 Mo8 O7 78.1(2) . 2_557 ?
O12 Mo8 O7 77.7(2) . . ?
O4 Mo8 Mo7 123.56(16) . . ?
O4 Mo8 O12 149.2(2) . . ?
O4 Mo8 O7 77.5(2) . 2_557 ?
O4 Mo8 O7 78.4(2) . . ?
O7 Mo8 Mo7 86.17(13) 2_557 . ?
O7 Mo8 Mo7 45.16(14) . . ?
O7 Mo8 O7 75.9(2) . 2_557 ?
O5 Mo8 Mo7 133.4(2) . . ?
O5 Mo8 O12 97.3(3) . . ?
O5 Mo8 O4 97.5(3) . . ?
O5 Mo8 O7 157.7(3) . . ?
O5 Mo8 O7 81.9(2) . 2_557 ?
O6 Mo8 Mo7 89.2(2) . . ?
O6 Mo8 O12 101.1(3) . . ?
O6 Mo8 O4 100.8(3) . . ?
O6 Mo8 O7 172.9(3) . 2_557 ?
O6 Mo8 O7 97.1(3) . . ?
O6 Mo8 O5 105.2(3) . . ?
O12 Mo5 O7 71.5(2) 2_557 . ?
O4 Mo5 O12 71.6(2) . 2_557 ?
O4 Mo5 O7 73.1(2) . . ?
O2 Mo5 O12 83.0(2) . 2_557 ?
O2 Mo5 O4 146.3(3) . . ?
O2 Mo5 O7 78.1(2) . . ?
O3 Mo5 O12 162.3(3) . 2_557 ?
O3 Mo5 O4 96.8(3) . . ?
O3 Mo5 O2 101.6(3) . . ?
O3 Mo5 O7 92.6(3) . . ?
O1 Mo5 O12 90.4(3) . 2_557 ?
O1 Mo5 O4 100.1(3) . . ?
O1 Mo5 O2 101.9(3) . . ?
O1 Mo5 O7 161.8(3) . . ?
O1 Mo5 O3 105.1(3) . . ?
O12 Mo7 Mo8 34.83(16) . . ?
O12 Mo7 O4 71.5(2) . 2_557 ?
O12 Mo7 O7 74.0(2) . . ?
O4 Mo7 Mo8 78.88(13) 2_557 . ?
O7 Mo7 Mo8 42.51(13) . . ?
O7 Mo7 O4 71.9(2) . 2_557 ?
O10 Mo7 Mo8 120.35(17) . . ?
O10 Mo7 O12 147.5(2) . . ?
O10 Mo7 O4 84.6(2) . 2_557 ?
O10 Mo7 O7 77.9(2) . . ?
O11 Mo7 Mo8 85.7(2) . . ?
O11 Mo7 O12 96.9(3) . . ?
O11 Mo7 O4 164.5(3) . 2_557 ?
O11 Mo7 O7 95.4(3) . . ?
O11 Mo7 O10 101.7(3) . . ?
O13 Mo7 Mo8 133.1(2) . . ?
O13 Mo7 O12 98.3(3) . . ?
O13 Mo7 O4 87.4(3) . 2_557 ?
O13 Mo7 O7 159.3(3) . . ?
O13 Mo7 O10 102.4(3) . . ?
O13 Mo7 O11 104.8(4) . . ?
O2 Mo6 O7 73.9(2) . . ?
O2 Mo6 O5 77.0(2) . 2_557 ?
O10 Mo6 O2 143.3(3) . . ?
O10 Mo6 O7 72.8(2) . . ?
O10 Mo6 O5 77.8(3) . 2_557 ?
O5 Mo6 O7 70.1(2) 2_557 . ?
O9 Mo6 O2 103.2(3) . . ?
O9 Mo6 O7 161.4(3) . . ?
O9 Mo6 O10 103.5(3) . . ?
O9 Mo6 O5 91.3(3) . 2_557 ?
O9 Mo6 O8 105.1(4) . . ?
O8 Mo6 O2 98.1(3) . . ?
O8 Mo6 O7 93.5(3) . . ?
O8 Mo6 O10 98.7(3) . . ?
O8 Mo6 O5 163.6(3) . 2_557 ?
O2W Cu3 H2WB 20.7 . . ?
O2W Cu3 H2WB 159.3 2_467 . ?
O2W Cu3 O2W 180.0 2_467 . ?
O2W Cu3 N2 86.6(3) . . ?
O2W Cu3 N2 93.4(3) 2_467 . ?
O2W Cu3 N2 86.6(3) 2_467 2_467 ?
O2W Cu3 N2 93.4(3) . 2_467 ?
O2W Cu3 O3W 95.4(5) . 2_467 ?
O2W Cu3 O3W 95.4(5) 2_467 . ?
O2W Cu3 O3W 84.6(5) 2_467 2_467 ?
O2W Cu3 O3W 84.6(5) . . ?
N2 Cu3 H2WB 80.0 . . ?
N2 Cu3 H2WB 100.0 2_467 . ?
N2 Cu3 N2 180.0(4) 2_467 . ?
N2 Cu3 O3W 86.0(5) 2_467 2_467 ?
N2 Cu3 O3W 94.0(5) . 2_467 ?
N2 Cu3 O3W 94.0(5) 2_467 . ?
N2 Cu3 O3W 86.0(5) . . ?
O3W Cu3 H2WB 103.6 . . ?
O3W Cu3 H2WB 76.4 2_467 . ?
O3W Cu3 O3W 180.0(10) 2_467 . ?
Mo3 Mo4 Mo1 89.18(16) . . ?
O21 Mo4 Mo1 132.3(3) 2_466 . ?
O21 Mo4 Mo3 135.6(3) 2_466 . ?
O21 Mo4 O17 156.4(3) 2_466 2_466 ?
O21 Mo4 O17 81.1(3) 2_466 . ?
O21 Mo4 O19 96.9(3) 2_466 . ?
O21 Mo4 O16 97.0(4) 2_466 . ?
O21 Mo4 O18A 95.1(8) 2_466 . ?
O17 Mo4 Mo1 46.5(2) 2_466 . ?
O17 Mo4 Mo1 85.5(2) . . ?
O17 Mo4 Mo3 44.7(3) 2_466 . ?
O17 Mo4 Mo3 88.6(2) . . ?
O17 Mo4 O17 75.3(3) 2_466 . ?
O19 Mo4 Mo1 124.5(2) . . ?
O19 Mo4 Mo3 38.8(3) . . ?
O19 Mo4 O17 77.4(3) . . ?
O19 Mo4 O17 78.0(3) . 2_466 ?
O19 Mo4 O16 149.5(3) . . ?
O16 Mo4 Mo1 35.3(3) . . ?
O16 Mo4 Mo3 123.0(3) . . ?
O16 Mo4 O17 78.1(3) . . ?
O16 Mo4 O17 78.4(3) . 2_466 ?
O18 Mo4 Mo1 90.7(5) . . ?
O18 Mo4 Mo3 84.0(5) . . ?
O18 Mo4 O21 106.9(5) . 2_466 ?
O18 Mo4 O17 96.7(5) . 2_466 ?
O18 Mo4 O17 171.7(5) . . ?
O18 Mo4 O19 98.8(6) . . ?
O18 Mo4 O16 102.9(6) . . ?
O18A Mo4 Mo1 83.9(7) . . ?
O18A Mo4 O17 161.7(8) . . ?
O18A Mo4 O19 120.8(8) . . ?
O18A Mo4 O16 84.7(8) . . ?
O1W Cu1 O1W 180.0 2_457 . ?
O1W Cu1 N6 91.9(2) 2_457 2_457 ?
O1W Cu1 N6 91.9(2) . . ?
O1W Cu1 N6 88.1(2) 2_457 . ?
O1W Cu1 N6 88.1(2) . 2_457 ?
N6 Cu1 N6 180.0 . 2_457 ?
H1WB Cu2 H2WB 163.2 . . ?
O1W Cu2 H1WB 22.5 . . ?
O1W Cu2 H2WB 172.1 . . ?
O1W Cu2 O2W 167.4(3) . . ?
O1W Cu2 N5 88.8(2) . 2_457 ?
O1W Cu2 N1 96.0(3) . . ?
O2W Cu2 H1WB 145.8 . . ?
O2W Cu2 H2WB 20.4 . . ?
O2W Cu2 N5 92.2(3) . 2_457 ?
O2W Cu2 N1 87.6(3) . . ?
N5 Cu2 H1WB 100.2 2_457 . ?
N5 Cu2 H2WB 92.0 2_457 . ?
N1 Cu2 H1WB 91.9 . . ?
N1 Cu2 H2WB 80.4 . . ?
N1 Cu2 N5 158.4(3) . 2_457 ?
O21 Mo2 Mo3 83.4(2) . . ?
O21 Mo2 O17 69.5(3) . 2_466 ?
O17 Mo2 Mo3 43.8(2) 2_466 . ?
O24 Mo2 Mo3 33.7(3) . . ?
O24 Mo2 O21 78.2(4) . . ?
O24 Mo2 O17 73.6(3) . 2_466 ?
O24 Mo2 O20 143.9(4) . . ?
O20 Mo2 Mo3 116.0(3) . . ?
O20 Mo2 O21 78.7(4) . . ?
O20 Mo2 O17 72.5(3) . 2_466 ?
O23 Mo2 Mo3 137.2(4) . . ?
O23 Mo2 O21 91.6(4) . . ?
O23 Mo2 O17 161.1(4) . 2_466 ?
O23 Mo2 O24 103.7(5) . . ?
O23 Mo2 O20 104.4(5) . . ?
O23 Mo2 O22 104.9(6) . . ?
O22 Mo2 Mo3 86.0(5) . . ?
O22 Mo2 O21 163.3(5) . . ?
O22 Mo2 O17 94.0(5) . 2_466 ?
O22 Mo2 O24 99.8(7) . . ?
O22 Mo2 O20 94.5(6) . . ?
O17 Mo1 Mo4 42.02(19) 2_466 . ?
O17 Mo1 O19 71.3(3) 2_466 2_466 ?
O19 Mo1 Mo4 78.9(2) 2_466 . ?
O16 Mo1 Mo4 34.7(3) . . ?
O16 Mo1 O17 73.7(3) . 2_466 ?
O16 Mo1 O19 72.5(3) . 2_466 ?
O20 Mo1 Mo4 119.3(3) . . ?
O20 Mo1 O17 77.3(3) . 2_466 ?
O20 Mo1 O19 84.6(3) . 2_466 ?
O20 Mo1 O16 147.5(3) . . ?
O14 Mo1 Mo4 135.2(4) . . ?
O14 Mo1 O17 157.8(5) . 2_466 ?
O14 Mo1 O19 86.5(5) . 2_466 ?
O14 Mo1 O16 100.5(5) . . ?
O14 Mo1 O20 100.8(5) . . ?
O15 Mo1 Mo4 86.8(5) . . ?
O15 Mo1 O17 97.3(5) . 2_466 ?
O15 Mo1 O19 165.6(5) . 2_466 ?
O15 Mo1 O16 96.2(5) . . ?
O15 Mo1 O20 101.8(6) . . ?
O15 Mo1 O14 104.7(6) . . ?
Mo4 Mo3 Mo2 93.8(2) . . ?
O17 Mo3 Mo4 43.2(2) 2_466 . ?
O17 Mo3 Mo2 51.7(3) 2_466 . ?
O17 Mo3 O16 70.8(4) 2_466 2_466 ?
O19 Mo3 Mo4 36.7(3) . . ?
O19 Mo3 Mo2 126.1(4) . . ?
O19 Mo3 O17 74.8(4) . 2_466 ?
O19 Mo3 O16 67.9(4) . 2_466 ?
O16 Mo3 Mo4 78.7(3) 2_466 . ?
O16 Mo3 Mo2 86.8(4) 2_466 . ?
O24 Mo3 Mo4 124.0(5) . . ?
O24 Mo3 Mo2 33.5(3) . . ?
O24 Mo3 O17 80.9(5) . 2_466 ?
O24 Mo3 O19 145.0(6) . . ?
O24 Mo3 O16 80.6(5) . 2_466 ?
O26 Mo3 Mo4 134.7(6) . . ?
O26 Mo3 Mo2 129.3(6) . . ?
O26 Mo3 O17 160.0(7) . 2_466 ?
O26 Mo3 O19 98.3(7) . . ?
O26 Mo3 O16 89.2(6) . 2_466 ?
O26 Mo3 O24 96.0(7) . . ?
O25 Mo3 Mo4 99.4(11) . . ?
O25 Mo3 Mo2 104.6(11) . . ?
O25 Mo3 O17 115.5(11) . 2_466 ?
O25 Mo3 O19 103.9(12) . . ?
O25 Mo3 O16 168.6(12) . 2_466 ?
O25 Mo3 O24 109.3(12) . . ?
O25 Mo3 O26 84.2(13) . . ?
Mo8 O12 Mo5 110.6(3) . 2_557 ?
Mo8 O12 Mo7 109.1(3) . . ?
Mo7 O12 Mo5 104.2(2) . 2_557 ?
Mo8 O4 Mo5 110.4(3) . . ?
Mo8 O4 Mo7 109.6(3) . 2_557 ?
Mo5 O4 Mo7 103.8(2) . 2_557 ?
H1WA O1W H1WB 101.9 . . ?
Cu1 O1W H1WA 132.5 . . ?
Cu1 O1W H1WB 107.4 . . ?
Cu1 O1W Cu2 121.6(3) . . ?
Cu2 O1W H1WA 93.7 . . ?
Cu2 O1W H1WB 91.2 . . ?
Mo5 O2 Mo6 116.6(3) . . ?
Mo8 O7 Mo8 104.1(2) . 2_557 ?
Mo8 O7 Mo5 91.53(19) . . ?
Mo8 O7 Mo7 92.3(2) . . ?
Mo8 O7 Mo6 91.64(18) 2_557 . ?
Mo8 O7 Mo6 164.2(3) . . ?
Mo5 O7 Mo8 96.81(19) . 2_557 ?
Mo5 O7 Mo6 85.33(18) . . ?
Mo7 O7 Mo8 98.0(2) . 2_557 ?
Mo7 O7 Mo5 163.3(3) . . ?
Mo7 O7 Mo6 86.54(17) . . ?
Mo7 O10 Mo6 117.7(3) . . ?
H2WA O2W H2WB 128.7 . . ?
Cu3 O2W H2WA 127.4 . . ?
Cu3 O2W H2WB 86.3 . . ?
Cu3 O2W Cu2 123.7(3) . . ?
Cu3 O2W Cu3A 6.6(2) . 2_467 ?
Cu2 O2W H2WA 98.3 . . ?
Cu2 O2W H2WB 88.4 . . ?
Cu2 O2W Cu3A 121.3(4) . 2_467 ?
Cu3A O2W H2WA 129.9 . . ?
Cu3A O2W H2WA 124.5 2_467 . ?
Cu3A O2W H2WB 92.3 2_467 . ?
Cu3A O2W H2WB 79.8 . . ?
Cu3A O2W Cu2 125.9(4) . . ?
Cu3A O2W Cu3A 13.7(5) . 2_467 ?
N6 N5 Cu2 119.4(5) . 2_457 ?
C1 N5 Cu2 130.8(6) . 2_457 ?
C1 N5 N6 107.8(7) . . ?
Mo8 O5 Mo6 116.4(3) . 2_557 ?
N5 N6 Cu1 119.9(5) . . ?
C2 N6 Cu1 133.5(6) . . ?
C2 N6 N5 106.5(7) . . ?
N2 N1 Cu2 119.5(5) . . ?
C11 N1 Cu2 133.7(6) . . ?
C11 N1 N2 106.8(7) . . ?
Mo4 O21 Mo2 118.4(4) 2_466 . ?
N1 N2 Cu3 120.3(5) . . ?
N1 N2 Cu3A 118.9(6) . . ?
N1 N2 Cu3A 121.2(6) . 2_467 ?
C12 N2 Cu3 132.2(6) . . ?
C12 N2 N1 107.5(7) . . ?
C12 N2 Cu3A 130.5(7) . 2_467 ?
C12 N2 Cu3A 133.2(7) . . ?
Cu3A N2 Cu3A 13.6(4) 2_467 . ?
Mo4 O17 Mo4 104.7(3) 2_466 . ?
Mo4 O17 Mo2 164.3(4) 2_466 2_466 ?
Mo4 O17 Mo2 91.0(3) . 2_466 ?
Mo4 O17 Mo1 91.5(3) 2_466 2_466 ?
Mo4 O17 Mo3 92.1(4) 2_466 2_466 ?
Mo4 O17 Mo3A 92.2(4) 2_466 2_466 ?
Mo4 O17 Mo3A 92.5(3) . 2_466 ?
Mo1 O17 Mo4 97.3(3) 2_466 . ?
Mo1 O17 Mo2 86.3(3) 2_466 2_466 ?
Mo1 O17 Mo3A 168.3(4) 2_466 2_466 ?
Mo3 O17 Mo4 102.2(3) 2_466 . ?
Mo3 O17 Mo2 84.5(3) 2_466 2_466 ?
Mo3 O17 Mo1 158.5(4) 2_466 2_466 ?
Mo3 O17 Mo3A 10.0(3) 2_466 2_466 ?
Mo4 O19 Mo1 111.2(4) . 2_466 ?
Mo4 O19 Mo3 104.5(4) . . ?
Mo4 O19 Mo3A 114.9(5) . . ?
Mo3 O19 Mo1 108.9(4) . 2_466 ?
Mo4 O16 Mo1 110.0(4) . . ?
Mo4 O16 Mo3 105.8(4) . 2_466 ?
Mo4 O16 Mo3A 113.7(4) . 2_466 ?
Mo1 O16 Mo3 104.4(4) . 2_466 ?
Mo1 O16 Mo3A 102.0(5) . 2_466 ?
C1 N7 C2 106.4(8) . . ?
C1 N7 C3 127.1(9) . . ?
C2 N7 C3 126.3(9) . . ?
Mo2 O24 Mo3 112.8(5) . . ?
Mo2 O24 Mo3A 122.6(5) . . ?
Mo1 O20 Mo2 119.7(5) . . ?
N5 C1 H1 125.1 . . ?
N7 C1 N5 109.9(8) . . ?
N7 C1 H1 125.1 . . ?
C11 N3 C13 129.3(10) . . ?
C12 N3 C11 105.0(8) . . ?
C12 N3 C13 124.2(9) . . ?
N6 C2 N7 109.4(8) . . ?
N6 C2 H2 125.3 . . ?
N7 C2 H2 125.3 . . ?
N1 C11 N3 109.9(8) . . ?
N1 C11 H11 125.0 . . ?
N3 C11 H11 125.0 . . ?
N2 C12 N3 110.7(8) . . ?
N2 C12 H12 124.6 . . ?
N3 C12 H12 124.6 . . ?
N7 C3 H3A 108.6 . . ?
N7 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 N7 114.5(11) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
N3 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 N3 113.6(13) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C3 C4 H4 106.8 . . ?
C3 C4 C5 110.4(13) . . ?
C9 C4 C3 114.8(13) . . ?
C9 C4 H4 106.8 . . ?
C9 C4 C5 110.8(12) . . ?
C5 C4 H4 106.8 . . ?
C13 C14 H14 108.0 . . ?
C13 C14 C15 110.2(15) . . ?
C13 C14 C19 114.1(15) . . ?
C15 C14 H14 108.0 . . ?
C15 C14 C19 108.3(14) . . ?
C19 C14 H14 108.0 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.5(14) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C19 H19A 110.5 . . ?
C14 C19 H19B 110.5 . . ?
C14 C19 C18 106.1(16) . . ?
H19A C19 H19B 108.7 . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
Cu3 O3W H3WA 123.5 . . ?
Cu3 O3W H3WB 129.2 . . ?
H3WA O3W H3WB 106.7 . . ?
C4 C9 H9A 108.5 . . ?
C4 C9 H9B 108.5 . . ?
C4 C9 C8 115.0(15) . . ?
H9A C9 H9B 107.5 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C4 C5 H5A 108.2 . . ?
C4 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 C4 116.4(16) . . ?
C6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
C18 C17 H17 108.2 . . ?
C16 C17 H17 108.2 . . ?
C16 C17 C18 108.2(17) . . ?
C20 C17 H17 108.2 . . ?
C20 C17 C18 114(2) . . ?
C20 C17 C16 109.7(19) . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 C19 110.3(18) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C15 C16 C17 117.5(19) . . ?
C15 C16 H16A 107.9 . . ?
C15 C16 H16B 107.9 . . ?
C17 C16 H16A 107.9 . . ?
C17 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C8 C7 H7 99.0 . . ?
C6 C7 H7 99.0 . . ?
C6 C7 C8 101.8(12) . . ?
C10 C7 H7 99.0 . . ?
C10 C7 C8 134(3) . . ?
C10 C7 C6 116(3) . . ?
C9 C8 C7 111.6(16) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C5 C6 C7 111.2(16) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H4A N4 H4B 84.9 . . ?
C20 N4 H4A 124.9 . . ?
C20 N4 H4B 124.4 . . ?
C17 C20 H20A 109.6 . . ?
C17 C20 H20B 109.6 . . ?
N4 C20 C17 110(2) . . ?
N4 C20 H20A 109.6 . . ?
N4 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O19 Mo3A O17 71.1(4) . 2_466 ?
O19 Mo3A O16 75.9(4) . 2_466 ?
O19 Mo3A O25A 89.1(6) . . ?
O16 Mo3A O17 72.9(4) 2_466 2_466 ?
O24 Mo3A O17 74.6(4) . 2_466 ?
O24 Mo3A O19 145.0(6) . . ?
O24 Mo3A O16 88.1(5) . 2_466 ?
O24 Mo3A O25A 89.8(6) . . ?
O26A Mo3A O19 103.9(9) . . ?
O26A Mo3A O24 105.7(9) . . ?
O26A Mo3A O25A 123.8(11) . . ?
O2W Cu3A H2WB 169.0 2_467 . ?
O2W Cu3A H2WB 21.9 . . ?
O2W Cu3A O2W 166.3(5) . 2_467 ?
O2W Cu3A N2 84.5(4) 2_467 2_467 ?
O2W Cu3A N2 87.2(4) . . ?
O2W Cu3A N2 95.1(4) . 2_467 ?
O2W Cu3A N2 90.1(4) 2_467 . ?
N2 Cu3A H2WB 82.3 . . ?
N2 Cu3A H2WB 104.6 2_467 . ?
N2 Cu3A N2 166.4(4) 2_467 . ?
Cu3A Cu3A H2WB 119.1 2_467 . ?
Cu3A Cu3A O2W 99.5(18) 2_467 . ?
Cu3A Cu3A N2 79.6(18) 2_467 . ?

_olex2_submission_special_instructions 'No special instructions were received'
